N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide

C40H63N9O8S — CID 25008340

IUPACN-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide
SMILESO=C(CCCC[C@@H]1SCC2NC(=O)NC21)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N1CCCC1)[C@H](O)c1ccncc1
InChIInChI=1S/C40H63N9O8S/c50-31(12-4-3-11-30-36-29(27-58-30)46-40(57)48-36)43-20-9-15-33(52)45-22-10-16-34(53)44-21-8-14-32(51)42-19-5-1-2-13-35(54)47-37(39(56)49-25-6-7-26-49)38(55)28-17-23-41-24-18-28/h17-18,23-24,29-30,36-38,55H,1-16,19-22,25-27H2,(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H,47,54)(H2,46,48,57)/t29?,30-,36?,37-,38+/m0/s1
InChIKeyQYWOUNVMFXTNBJ-OAQVIESQSA-N
MW830.07 g/mol
LogP1.31
Rot. Bonds27

About N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide

N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide (PubChem CID 25008340) has the molecular formula C40H63N9O8S and a molecular weight of 830.07 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide
PubChem CID25008340
Molecular FormulaC40H63N9O8S
Molecular Weight830.07 g/mol
Exact Mass829.45
IUPAC NameN-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide
SMILESO=C(CCCC[C@@H]1SCC2NC(=O)NC21)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N1CCCC1)[C@H](O)c1ccncc1
InChIInChI=1S/C40H63N9O8S/c50-31(12-4-3-11-30-36-29(27-58-30)46-40(57)48-36)43-20-9-15-33(52)45-22-10-16-34(53)44-21-8-14-32(51)42-19-5-1-2-13-35(54)47-37(39(56)49-25-6-7-26-49)38(55)28-17-23-41-24-18-28/h17-18,23-24,29-30,36-38,55H,1-16,19-22,25-27H2,(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H,47,54)(H2,46,48,57)/t29?,30-,36?,37-,38+/m0/s1
InChIKeyQYWOUNVMFXTNBJ-OAQVIESQSA-N
XLogP1.31
TPSA240.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.07
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide with MolForge

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Related Compounds

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]hexanamide
CID 58017373
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
tert-butyl N-[6-[[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]amino]-6-oxohexyl]carbamate;methane
CID 160672089
N-[(1S,2R)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]decanamide;methane
CID 159961798
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
CID 178169159
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 90865614

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide?
The IUPAC name of N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide (CID 25008340) is N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide.
What is the SMILES notation for N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide?
The canonical SMILES for N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide is O=C(CCCC[C@@H]1SCC2NC(=O)NC21)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N1CCCC1)[C@H](O)c1ccncc1.
What is the InChIKey of N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide?
The InChIKey is QYWOUNVMFXTNBJ-OAQVIESQSA-N. The full InChI is InChI=1S/C40H63N9O8S/c50-31(12-4-3-11-30-36-29(27-58-30)46-40(57)48-36)43-20-9-15-33(52)45-22-10-16-34(53)44-21-8-14-32(51)42-19-5-1-2-13-35(54)47-37(39(56)49-25-6-7-26-49)38(55)28-17-23-41-24-18-28/h17-18,23-24,29-30,36-38,55H,1-16,19-22,25-27H2,(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H,47,54)(H2,46,48,57)/t29?,30-,36?,37-,38+/m0/s1.
What are the key properties of N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide?
N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide has a molecular weight of 830.07 g/mol, XLogP of 1.31, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl]-6-[4-[4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]butanoylamino]butanoylamino]hexanamide is sourced from PubChem (CID 25008340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).