(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C46H65ClN12O9S2 — CID 118476339

IUPAC(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C46H65ClN12O9S2/c1-4-51-39(62)30(12-8-19-52-46(49)50)54-43(66)35-13-9-20-59(35)45(68)34-25-70-69-21-18-37(61)53-31(23-28-14-16-29(47)17-15-28)40(63)55-32(22-27-10-6-5-7-11-27)42(65)58-38(26(2)3)44(67)56-33(24-36(48)60)41(64)57-34/h5-7,10-11,14-17,26,30-35,38H,4,8-9,12-13,18-25H2,1-3H3,(H2,48,60)(H,51,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,52)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
InChIKeyNOIKEWNUBVHFRG-PFAGHSOOSA-N
MW1029.69 g/mol
LogP-0.47
Rot. Bonds16

About (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118476339) has the molecular formula C46H65ClN12O9S2 and a molecular weight of 1029.69 g/mol. Its IUPAC name is (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID118476339
Molecular FormulaC46H65ClN12O9S2
Molecular Weight1029.69 g/mol
Exact Mass1028.41
IUPAC Name(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C46H65ClN12O9S2/c1-4-51-39(62)30(12-8-19-52-46(49)50)54-43(66)35-13-9-20-59(35)45(68)34-25-70-69-21-18-37(61)53-31(23-28-14-16-29(47)17-15-28)40(63)55-32(22-27-10-6-5-7-11-27)42(65)58-38(26(2)3)44(67)56-33(24-36(48)60)41(64)57-34/h5-7,10-11,14-17,26,30-35,38H,4,8-9,12-13,18-25H2,1-3H3,(H2,48,60)(H,51,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,52)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
InChIKeyNOIKEWNUBVHFRG-PFAGHSOOSA-N
XLogP-0.47
TPSA331.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.69
LogP ≤ 5-0.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Ac(1)-Phe(4-Cl)-2Thi-Val-Asn-Met(1)-Pro-D-Arg-NHiBu
CID 118476335
Ac(1)-Phe(4-Cl)-2Thi-Val-Asn-Met(1)-Pro-D-Arg-NHEt
CID 118476336
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CID 118476337

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 118476339) is (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is NOIKEWNUBVHFRG-PFAGHSOOSA-N. The full InChI is InChI=1S/C46H65ClN12O9S2/c1-4-51-39(62)30(12-8-19-52-46(49)50)54-43(66)35-13-9-20-59(35)45(68)34-25-70-69-21-18-37(61)53-31(23-28-14-16-29(47)17-15-28)40(63)55-32(22-27-10-6-5-7-11-27)42(65)58-38(26(2)3)44(67)56-33(24-36(48)60)41(64)57-34/h5-7,10-11,14-17,26,30-35,38H,4,8-9,12-13,18-25H2,1-3H3,(H2,48,60)(H,51,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,52)/t30-,31+,32+,33+,34+,35+,38+/m1/s1.
What are the key properties of (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1029.69 g/mol, XLogP of -0.47, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118476339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).