(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C43H54N8O8S — CID 130178854

IUPAC(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=CC(=O)NC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(N)=O
InChIInChI=1S/C43H54N8O8S/c1-3-37(52)46-23-32(48-39(54)16-8-5-11-19-45-38(53)15-10-9-14-36-40-33(25-60-36)49-43(57)50-40)42(56)51-24-28(21-34(51)41(44)55)59-35-22-30(26-12-6-4-7-13-26)47-31-20-27(58-2)17-18-29(31)35/h3-4,6-7,12-13,17-18,20,22,28,32-34,36,40H,1,5,8-11,14-16,19,21,23-25H2,2H3,(H2,44,55)(H,45,53)(H,46,52)(H,48,54)(H2,49,50,57)/t28-,32+,33+,34+,36+,40+/m1/s1
InChIKeyMFNBUXAMVPALHZ-BLYQDFBISA-N
MW843.02 g/mol
LogP2.93
Rot. Bonds21

About (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 130178854) has the molecular formula C43H54N8O8S and a molecular weight of 843.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID130178854
Molecular FormulaC43H54N8O8S
Molecular Weight843.02 g/mol
Exact Mass842.38
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESC=CC(=O)NC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(N)=O
InChIInChI=1S/C43H54N8O8S/c1-3-37(52)46-23-32(48-39(54)16-8-5-11-19-45-38(53)15-10-9-14-36-40-33(25-60-36)49-43(57)50-40)42(56)51-24-28(21-34(51)41(44)55)59-35-22-30(26-12-6-4-7-13-26)47-31-20-27(58-2)17-18-29(31)35/h3-4,6-7,12-13,17-18,20,22,28,32-34,36,40H,1,5,8-11,14-16,19,21,23-25H2,2H3,(H2,44,55)(H,45,53)(H,46,52)(H,48,54)(H2,49,50,57)/t28-,32+,33+,34+,36+,40+/m1/s1
InChIKeyMFNBUXAMVPALHZ-BLYQDFBISA-N
XLogP2.93
TPSA223.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.02
LogP ≤ 52.93
H-Bond Donors ≤ 56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 130178854) is (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC(=O)NC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is MFNBUXAMVPALHZ-BLYQDFBISA-N. The full InChI is InChI=1S/C43H54N8O8S/c1-3-37(52)46-23-32(48-39(54)16-8-5-11-19-45-38(53)15-10-9-14-36-40-33(25-60-36)49-43(57)50-40)42(56)51-24-28(21-34(51)41(44)55)59-35-22-30(26-12-6-4-7-13-26)47-31-20-27(58-2)17-18-29(31)35/h3-4,6-7,12-13,17-18,20,22,28,32-34,36,40H,1,5,8-11,14-16,19,21,23-25H2,2H3,(H2,44,55)(H,45,53)(H,46,52)(H,48,54)(H2,49,50,57)/t28-,32+,33+,34+,36+,40+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 843.02 g/mol, XLogP of 2.93, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 130178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).