(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine

C46H59N7O7S — CID 87947949

IUPAC(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine
SMILESC=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)c3ccccc23)cc1.CCN(CC)CC
InChIInChI=1S/C40H44N6O7S.C6H15N/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)41-22-8-7-10-30(38(49)50)42-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36;1-4-7(5-2)6-3/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,48)(H,42,47)(H,49,50)(H2,43,44,52);4-6H2,1-3H3/t30-,31-,33-,36-;/m0./s1
InChIKeyKEHSMEYQHRFFHW-KQHZLQLXSA-N
MW854.09 g/mol
LogP6.58
Rot. Bonds21

About (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine (PubChem CID 87947949) has the molecular formula C46H59N7O7S and a molecular weight of 854.09 g/mol. Its IUPAC name is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine
PubChem CID87947949
Molecular FormulaC46H59N7O7S
Molecular Weight854.09 g/mol
Exact Mass853.42
IUPAC Name(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine
SMILESC=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)c3ccccc23)cc1.CCN(CC)CC
InChIInChI=1S/C40H44N6O7S.C6H15N/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)41-22-8-7-10-30(38(49)50)42-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36;1-4-7(5-2)6-3/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,48)(H,42,47)(H,49,50)(H2,43,44,52);4-6H2,1-3H3/t30-,31-,33-,36-;/m0./s1
InChIKeyKEHSMEYQHRFFHW-KQHZLQLXSA-N
XLogP6.58
TPSA183.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.09
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine?
The IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine (CID 87947949) is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine.
What is the SMILES notation for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine?
The canonical SMILES for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)c3ccccc23)cc1.CCN(CC)CC.
What is the InChIKey of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine?
The InChIKey is KEHSMEYQHRFFHW-KQHZLQLXSA-N. The full InChI is InChI=1S/C40H44N6O7S.C6H15N/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)41-22-8-7-10-30(38(49)50)42-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36;1-4-7(5-2)6-3/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,48)(H,42,47)(H,49,50)(H2,43,44,52);4-6H2,1-3H3/t30-,31-,33-,36-;/m0./s1.
What are the key properties of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine?
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine has a molecular weight of 854.09 g/mol, XLogP of 6.58, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 87947949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).