4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

C33H41N7O5S — CID 137356915

IUPAC4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCC[C@H](N)c1cc(C(=O)Nc3cc(C(=O)N4CCSCC4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C33H41N7O5S/c1-37-19-21(14-27(37)31(41)36-22-15-28(38(2)20-22)33(43)39-9-12-46-13-10-39)25(34)7-5-11-45-30-17-26-24(16-29(30)44-3)32(42)40-8-4-6-23(40)18-35-26/h14-20,23,25H,4-13,34H2,1-3H3,(H,36,41)/t23-,25-/m0/s1
InChIKeyNCHQICUDYLGYDP-ZCYQVOJMSA-N
MW647.80 g/mol
LogP3.99
Rot. Bonds10

About 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide

4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 137356915) has the molecular formula C33H41N7O5S and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID137356915
Molecular FormulaC33H41N7O5S
Molecular Weight647.80 g/mol
Exact Mass647.29
IUPAC Name4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCC[C@H](N)c1cc(C(=O)Nc3cc(C(=O)N4CCSCC4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C33H41N7O5S/c1-37-19-21(14-27(37)31(41)36-22-15-28(38(2)20-22)33(43)39-9-12-46-13-10-39)25(34)7-5-11-45-30-17-26-24(16-29(30)44-3)32(42)40-8-4-6-23(40)18-35-26/h14-20,23,25H,4-13,34H2,1-3H3,(H,36,41)/t23-,25-/m0/s1
InChIKeyNCHQICUDYLGYDP-ZCYQVOJMSA-N
XLogP3.99
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide with MolForge

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Related Compounds

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
CID 129237386
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 71817540
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide
CID 137356750
4-[4-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 146554136
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate
CID 71066765

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 137356915) is 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCC[C@H](N)c1cc(C(=O)Nc3cc(C(=O)N4CCSCC4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is NCHQICUDYLGYDP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C33H41N7O5S/c1-37-19-21(14-27(37)31(41)36-22-15-28(38(2)20-22)33(43)39-9-12-46-13-10-39)25(34)7-5-11-45-30-17-26-24(16-29(30)44-3)32(42)40-8-4-6-23(40)18-35-26/h14-20,23,25H,4-13,34H2,1-3H3,(H,36,41)/t23-,25-/m0/s1.
What are the key properties of 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide?
4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 647.80 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-aminobutyl]-1-methyl-N-[1-methyl-5-(thiomorpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 137356915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).