4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide

C173H201N21O12S6 — CID 158987501

IUPAC4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide
SMILESCCN(CC)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.CN(C)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C59H67N7O4S2.C59H71N7O4S2.C55H63N7O4S2/c67-48(19-11-35-63-31-7-8-32-63)39-49(44-15-3-1-4-16-44)58(69)65-37-12-20-50(65)56-60-40-52(71-56)45-27-23-42(24-28-45)43-25-29-46(30-26-43)53-41-61-57(72-53)51-21-13-38-66(51)59(70)55(47-17-5-2-6-18-47)62-54(68)22-14-36-64-33-9-10-34-64;1-5-63(6-2)35-15-23-48(67)39-49(44-19-11-9-12-20-44)58(69)65-37-16-24-50(65)56-60-40-52(71-56)45-31-27-42(28-32-45)43-29-33-46(34-30-43)53-41-61-57(72-53)51-25-17-38-66(51)59(70)55(47-21-13-10-14-22-47)62-54(68)26-18-36-64(7-3)8-4;1-59(2)31-11-19-44(63)35-45(40-15-7-5-8-16-40)54(65)61-33-12-20-46(61)52-56-36-48(67-52)41-27-23-38(24-28-41)39-25-29-42(30-26-39)49-37-57-53(68-49)47-21-13-34-62(47)55(66)51(43-17-9-6-10-18-43)58-50(64)22-14-32-60(3)4/h1-6,15-18,23-30,40-41,49-51,55H,7-14,19-22,31-39H2,(H,62,68);9-14,19-22,27-34,40-41,49-51,55H,5-8,15-18,23-26,35-39H2,1-4H3,(H,62,68);5-10,15-18,23-30,36-37,45-47,51H,11-14,19-22,31-35H2,1-4H3,(H,58,64)/t2*49-,50+,51+,55-;45-,46+,47+,51-/m111/s1
InChIKeyJPTCMDJFHCKGQH-WQKSWHGCSA-N
MW2959.05 g/mol
LogP33.26
Rot. Bonds64

About 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide

4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 158987501) has the molecular formula C173H201N21O12S6 and a molecular weight of 2959.05 g/mol. Its IUPAC name is 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide
PubChem CID158987501
Molecular FormulaC173H201N21O12S6
Molecular Weight2959.05 g/mol
Exact Mass2956.41
IUPAC Name4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide
SMILESCCN(CC)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.CN(C)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C59H67N7O4S2.C59H71N7O4S2.C55H63N7O4S2/c67-48(19-11-35-63-31-7-8-32-63)39-49(44-15-3-1-4-16-44)58(69)65-37-12-20-50(65)56-60-40-52(71-56)45-27-23-42(24-28-45)43-25-29-46(30-26-43)53-41-61-57(72-53)51-21-13-38-66(51)59(70)55(47-17-5-2-6-18-47)62-54(68)22-14-36-64-33-9-10-34-64;1-5-63(6-2)35-15-23-48(67)39-49(44-19-11-9-12-20-44)58(69)65-37-16-24-50(65)56-60-40-52(71-56)45-31-27-42(28-32-45)43-29-33-46(34-30-43)53-41-61-57(72-53)51-25-17-38-66(51)59(70)55(47-21-13-10-14-22-47)62-54(68)26-18-36-64(7-3)8-4;1-59(2)31-11-19-44(63)35-45(40-15-7-5-8-16-40)54(65)61-33-12-20-46(61)52-56-36-48(67-52)41-27-23-38(24-28-41)39-25-29-42(30-26-39)49-37-57-53(68-49)47-21-13-34-62(47)55(66)51(43-17-9-6-10-18-43)58-50(64)22-14-32-60(3)4/h1-6,15-18,23-30,40-41,49-51,55H,7-14,19-22,31-39H2,(H,62,68);9-14,19-22,27-34,40-41,49-51,55H,5-8,15-18,23-26,35-39H2,1-4H3,(H,62,68);5-10,15-18,23-30,36-37,45-47,51H,11-14,19-22,31-35H2,1-4H3,(H,58,64)/t2*49-,50+,51+,55-;45-,46+,47+,51-/m111/s1
InChIKeyJPTCMDJFHCKGQH-WQKSWHGCSA-N
XLogP33.26
TPSA357.15 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002959.05
LogP ≤ 533.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Analyze 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide with MolForge

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Related Compounds

Cyclopropanecarboxamide, N,N'-((1,1'-biphenyl)-4,4'-diylbis(5,2-thiazolediyl-(2S)-2,1-pyrrolidinediyl((1R)-2-oxo-1-phenyl-2,1-ethanediyl)))bis-
CID 53247390
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 52951757
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrrolidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 53245817
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide
CID 53245942
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 53246188
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(propanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 53246189
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(propanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 53246306
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
CID 53246307
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
CID 53246308
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(pentanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pentanamide
CID 53246418
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide
CID 53246420
2-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 53246538

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide (CID 158987501) is 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide is CCN(CC)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.CN(C)CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is JPTCMDJFHCKGQH-WQKSWHGCSA-N. The full InChI is InChI=1S/C59H67N7O4S2.C59H71N7O4S2.C55H63N7O4S2/c67-48(19-11-35-63-31-7-8-32-63)39-49(44-15-3-1-4-16-44)58(69)65-37-12-20-50(65)56-60-40-52(71-56)45-27-23-42(24-28-45)43-25-29-46(30-26-43)53-41-61-57(72-53)51-21-13-38-66(51)59(70)55(47-17-5-2-6-18-47)62-54(68)22-14-36-64-33-9-10-34-64;1-5-63(6-2)35-15-23-48(67)39-49(44-19-11-9-12-20-44)58(69)65-37-16-24-50(65)56-60-40-52(71-56)45-31-27-42(28-32-45)43-29-33-46(34-30-43)53-41-61-57(72-53)51-25-17-38-66(51)59(70)55(47-21-13-10-14-22-47)62-54(68)26-18-36-64(7-3)8-4;1-59(2)31-11-19-44(63)35-45(40-15-7-5-8-16-40)54(65)61-33-12-20-46(61)52-56-36-48(67-52)41-27-23-38(24-28-41)39-25-29-42(30-26-39)49-37-57-53(68-49)47-21-13-34-62(47)55(66)51(43-17-9-6-10-18-43)58-50(64)22-14-32-60(3)4/h1-6,15-18,23-30,40-41,49-51,55H,7-14,19-22,31-39H2,(H,62,68);9-14,19-22,27-34,40-41,49-51,55H,5-8,15-18,23-26,35-39H2,1-4H3,(H,62,68);5-10,15-18,23-30,36-37,45-47,51H,11-14,19-22,31-35H2,1-4H3,(H,58,64)/t2*49-,50+,51+,55-;45-,46+,47+,51-/m111/s1.
What are the key properties of 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide?
4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 2959.05 g/mol, XLogP of 33.26, 64 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(diethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-(dimethylamino)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(dimethylamino)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-pyrrolidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 158987501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).