4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide

C65H91N15O10S2 — CID 88968219

IUPAC4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
InChIInChI=1S/C65H91N15O10S2/c1-7-19-48(81)70-63-74-50(41-21-11-9-12-22-41)59(91-63)76-57(86)46-25-17-35-79(46)61(88)52(72-54(83)39(3)66-5)43-27-29-45(30-28-43)56(85)68-33-15-16-34-69-65(90)78-37-31-44(32-38-78)53(73-55(84)40(4)67-6)62(89)80-36-18-26-47(80)58(87)77-60-51(42-23-13-10-14-24-42)75-64(92-60)71-49(82)20-8-2/h9-14,21-24,39-40,43-47,52-53,66-67H,7-8,15-20,25-38H2,1-6H3,(H,68,85)(H,69,90)(H,72,83)(H,73,84)(H,76,86)(H,77,87)(H,70,74,81)(H,71,75,82)/t39-,40-,43?,45?,46-,47-,52-,53-/m0/s1
InChIKeyHCPFDMSCRDOHCB-BVRBMVSGSA-N
MW1306.67 g/mol
LogP6.28
Rot. Bonds28

About 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide

4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide (PubChem CID 88968219) has the molecular formula C65H91N15O10S2 and a molecular weight of 1306.67 g/mol. Its IUPAC name is 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide
PubChem CID88968219
Molecular FormulaC65H91N15O10S2
Molecular Weight1306.67 g/mol
Exact Mass1305.65
IUPAC Name4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
InChIInChI=1S/C65H91N15O10S2/c1-7-19-48(81)70-63-74-50(41-21-11-9-12-22-41)59(91-63)76-57(86)46-25-17-35-79(46)61(88)52(72-54(83)39(3)66-5)43-27-29-45(30-28-43)56(85)68-33-15-16-34-69-65(90)78-37-31-44(32-38-78)53(73-55(84)40(4)67-6)62(89)80-36-18-26-47(80)58(87)77-60-51(42-23-13-10-14-24-42)75-64(92-60)71-49(82)20-8-2/h9-14,21-24,39-40,43-47,52-53,66-67H,7-8,15-20,25-38H2,1-6H3,(H,68,85)(H,69,90)(H,72,83)(H,73,84)(H,76,86)(H,77,87)(H,70,74,81)(H,71,75,82)/t39-,40-,43?,45?,46-,47-,52-,53-/m0/s1
InChIKeyHCPFDMSCRDOHCB-BVRBMVSGSA-N
XLogP6.28
TPSA326.50 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.67
LogP ≤ 56.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide (CID 88968219) is 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1.
What is the InChIKey of 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide?
The InChIKey is HCPFDMSCRDOHCB-BVRBMVSGSA-N. The full InChI is InChI=1S/C65H91N15O10S2/c1-7-19-48(81)70-63-74-50(41-21-11-9-12-22-41)59(91-63)76-57(86)46-25-17-35-79(46)61(88)52(72-54(83)39(3)66-5)43-27-29-45(30-28-43)56(85)68-33-15-16-34-69-65(90)78-37-31-44(32-38-78)53(73-55(84)40(4)67-6)62(89)80-36-18-26-47(80)58(87)77-60-51(42-23-13-10-14-24-42)75-64(92-60)71-49(82)20-8-2/h9-14,21-24,39-40,43-47,52-53,66-67H,7-8,15-20,25-38H2,1-6H3,(H,68,85)(H,69,90)(H,72,83)(H,73,84)(H,76,86)(H,77,87)(H,70,74,81)(H,71,75,82)/t39-,40-,43?,45?,46-,47-,52-,53-/m0/s1.
What are the key properties of 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide?
4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide has a molecular weight of 1306.67 g/mol, XLogP of 6.28, 28 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]-N-[4-[[4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]cyclohexanecarbonyl]amino]butyl]piperidine-1-carboxamide is sourced from PubChem (CID 88968219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).