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

C62H78N12O8S2 — CID 88968217

IUPAC5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-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)NCc2ccc(CNC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C62H78N12O8S2/c1-37(63-3)51(75)67-49(43-23-13-7-14-24-43)61(81)73-33-17-27-45(73)53(77)71-57-47(41-19-9-5-10-20-41)69-59(83-57)55(79)65-35-39-29-31-40(32-30-39)36-66-56(80)60-70-48(42-21-11-6-12-22-42)58(84-60)72-54(78)46-28-18-34-74(46)62(82)50(44-25-15-8-16-26-44)68-52(76)38(2)64-4/h5-6,9-12,19-22,29-32,37-38,43-46,49-50,63-64H,7-8,13-18,23-28,33-36H2,1-4H3,(H,65,79)(H,66,80)(H,67,75)(H,68,76)(H,71,77)(H,72,78)/t37-,38+,45-,46?,49-,50+/m0/s1
InChIKeyCLOSVZFOKKOEAY-DEVDLCRFSA-N
MW1183.52 g/mol
LogP7.00
Rot. Bonds22

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

5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 88968217) has the molecular formula C62H78N12O8S2 and a molecular weight of 1183.52 g/mol. Its IUPAC name is 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID88968217
Molecular FormulaC62H78N12O8S2
Molecular Weight1183.52 g/mol
Exact Mass1182.55
IUPAC Name5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-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)NCc2ccc(CNC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C62H78N12O8S2/c1-37(63-3)51(75)67-49(43-23-13-7-14-24-43)61(81)73-33-17-27-45(73)53(77)71-57-47(41-19-9-5-10-20-41)69-59(83-57)55(79)65-35-39-29-31-40(32-30-39)36-66-56(80)60-70-48(42-21-11-6-12-22-42)58(84-60)72-54(78)46-28-18-34-74(46)62(82)50(44-25-15-8-16-26-44)68-52(76)38(2)64-4/h5-6,9-12,19-22,29-32,37-38,43-46,49-50,63-64H,7-8,13-18,23-28,33-36H2,1-4H3,(H,65,79)(H,66,80)(H,67,75)(H,68,76)(H,71,77)(H,72,78)/t37-,38+,45-,46?,49-,50+/m0/s1
InChIKeyCLOSVZFOKKOEAY-DEVDLCRFSA-N
XLogP7.00
TPSA265.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.52
LogP ≤ 57.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 88968217) is 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-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)NCc2ccc(CNC(=O)c3nc(-c4ccccc4)c(NC(=O)C4CCCN4C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)s3)cc2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is CLOSVZFOKKOEAY-DEVDLCRFSA-N. The full InChI is InChI=1S/C62H78N12O8S2/c1-37(63-3)51(75)67-49(43-23-13-7-14-24-43)61(81)73-33-17-27-45(73)53(77)71-57-47(41-19-9-5-10-20-41)69-59(83-57)55(79)65-35-39-29-31-40(32-30-39)36-66-56(80)60-70-48(42-21-11-6-12-22-42)58(84-60)72-54(78)46-28-18-34-74(46)62(82)50(44-25-15-8-16-26-44)68-52(76)38(2)64-4/h5-6,9-12,19-22,29-32,37-38,43-46,49-50,63-64H,7-8,13-18,23-28,33-36H2,1-4H3,(H,65,79)(H,66,80)(H,67,75)(H,68,76)(H,71,77)(H,72,78)/t37-,38+,45-,46?,49-,50+/m0/s1.
What are the key properties of 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1183.52 g/mol, XLogP of 7.00, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[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]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 88968217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).