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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide

C68H99N15O9S2 — CID 88968094

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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC(C(C)NCCCCCCNC(=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/C68H99N15O9S2/c1-8-22-52(84)73-66-77-54(46-24-14-12-15-25-46)62(93-66)79-60(88)50-28-20-38-82(50)64(90)56(75-58(86)43(4)69-6)48-32-30-45(31-33-48)42(3)71-36-18-10-11-19-37-72-68(92)81-40-34-49(35-41-81)57(76-59(87)44(5)70-7)65(91)83-39-21-29-51(83)61(89)80-63-55(47-26-16-13-17-27-47)78-67(94-63)74-53(85)23-9-2/h12-17,24-27,42-45,48-51,56-57,69-71H,8-11,18-23,28-41H2,1-7H3,(H,72,92)(H,75,86)(H,76,87)(H,79,88)(H,80,89)(H,73,77,84)(H,74,78,85)/t42?,43-,44-,45?,48?,50-,51-,56-,57-/m0/s1
InChIKeyGITCGGWWHKORIR-VXKCLTDBSA-N
MW1334.77 g/mol
LogP7.92
Rot. Bonds31

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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide (PubChem CID 88968094) has the molecular formula C68H99N15O9S2 and a molecular weight of 1334.77 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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide
PubChem CID88968094
Molecular FormulaC68H99N15O9S2
Molecular Weight1334.77 g/mol
Exact Mass1333.72
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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide
SMILESCCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCC(C(C)NCCCCCCNC(=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/C68H99N15O9S2/c1-8-22-52(84)73-66-77-54(46-24-14-12-15-25-46)62(93-66)79-60(88)50-28-20-38-82(50)64(90)56(75-58(86)43(4)69-6)48-32-30-45(31-33-48)42(3)71-36-18-10-11-19-37-72-68(92)81-40-34-49(35-41-81)57(76-59(87)44(5)70-7)65(91)83-39-21-29-51(83)61(89)80-63-55(47-26-16-13-17-27-47)78-67(94-63)74-53(85)23-9-2/h12-17,24-27,42-45,48-51,56-57,69-71H,8-11,18-23,28-41H2,1-7H3,(H,72,92)(H,75,86)(H,76,87)(H,79,88)(H,80,89)(H,73,77,84)(H,74,78,85)/t42?,43-,44-,45?,48?,50-,51-,56-,57-/m0/s1
InChIKeyGITCGGWWHKORIR-VXKCLTDBSA-N
XLogP7.92
TPSA309.43 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001334.77
LogP ≤ 57.92
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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide (CID 88968094) 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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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(C)NCCCCCCNC(=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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide?
The InChIKey is GITCGGWWHKORIR-VXKCLTDBSA-N. The full InChI is InChI=1S/C68H99N15O9S2/c1-8-22-52(84)73-66-77-54(46-24-14-12-15-25-46)62(93-66)79-60(88)50-28-20-38-82(50)64(90)56(75-58(86)43(4)69-6)48-32-30-45(31-33-48)42(3)71-36-18-10-11-19-37-72-68(92)81-40-34-49(35-41-81)57(76-59(87)44(5)70-7)65(91)83-39-21-29-51(83)61(89)80-63-55(47-26-16-13-17-27-47)78-67(94-63)74-53(85)23-9-2/h12-17,24-27,42-45,48-51,56-57,69-71H,8-11,18-23,28-41H2,1-7H3,(H,72,92)(H,75,86)(H,76,87)(H,79,88)(H,80,89)(H,73,77,84)(H,74,78,85)/t42?,43-,44-,45?,48?,50-,51-,56-,57-/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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide has a molecular weight of 1334.77 g/mol, XLogP of 7.92, 31 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-[6-[1-[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]cyclohexyl]ethylamino]hexyl]piperidine-1-carboxamide is sourced from PubChem (CID 88968094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).