N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide

C62H85N13O9S2 — CID 58208740

IUPACN-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C62H85N13O9S2/c1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5/h6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t38-,39-,45-,46-,49-,50-/m0/s1
InChIKeyNAXHQOZFNILWJJ-LENQROGRSA-N
MW1220.58 g/mol
LogP5.93
Rot. Bonds26

About N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide

N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208740) has the molecular formula C62H85N13O9S2 and a molecular weight of 1220.58 g/mol. Its IUPAC name is N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208740
Molecular FormulaC62H85N13O9S2
Molecular Weight1220.58 g/mol
Exact Mass1219.60
IUPAC NameN-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C62H85N13O9S2/c1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5/h6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t38-,39-,45-,46-,49-,50-/m0/s1
InChIKeyNAXHQOZFNILWJJ-LENQROGRSA-N
XLogP5.93
TPSA285.37 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.58
LogP ≤ 55.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208740) is N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(C)=O)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is NAXHQOZFNILWJJ-LENQROGRSA-N. The full InChI is InChI=1S/C62H85N13O9S2/c1-38(63-4)51(77)67-49(43-26-14-8-15-27-43)61(83)74-36-18-30-45(74)53(79)71-57-47(41-22-10-6-11-23-41)69-59(85-57)55(81)65-32-20-34-73(40(3)76)35-21-33-66-56(82)60-70-48(42-24-12-7-13-25-42)58(86-60)72-54(80)46-31-19-37-75(46)62(84)50(44-28-16-9-17-29-44)68-52(78)39(2)64-5/h6-7,10-13,22-25,38-39,43-46,49-50,63-64H,8-9,14-21,26-37H2,1-5H3,(H,65,81)(H,66,82)(H,67,77)(H,68,78)(H,71,79)(H,72,80)/t38-,39-,45-,46-,49-,50-/m0/s1.
What are the key properties of N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide?
N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1220.58 g/mol, XLogP of 5.93, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]propyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).