(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid

C28H31N3O12 — CID 11498080

IUPAC(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)OCc1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C28H31N3O12/c1-40-21-12-17-20(13-22(21)41-2)31(25(35)19-4-3-11-30(19)24(17)34)28(39)42-14-15-5-7-16(8-6-15)43-27(38)29-18(26(36)37)9-10-23(32)33/h5-8,12-13,18-19,25,35H,3-4,9-11,14H2,1-2H3,(H,29,38)(H,32,33)(H,36,37)/t18-,19-,25-/m0/s1
InChIKeyNHAOKYJQOWSMJY-MHPIHPPYSA-N
MW601.57 g/mol
LogP2.19
Rot. Bonds10

About (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid

(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid (PubChem CID 11498080) has the molecular formula C28H31N3O12 and a molecular weight of 601.57 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid
PubChem CID11498080
Molecular FormulaC28H31N3O12
Molecular Weight601.57 g/mol
Exact Mass601.19
IUPAC Name(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)OCc1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H](O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C28H31N3O12/c1-40-21-12-17-20(13-22(21)41-2)31(25(35)19-4-3-11-30(19)24(17)34)28(39)42-14-15-5-7-16(8-6-15)43-27(38)29-18(26(36)37)9-10-23(32)33/h5-8,12-13,18-19,25,35H,3-4,9-11,14H2,1-2H3,(H,29,38)(H,32,33)(H,36,37)/t18-,19-,25-/m0/s1
InChIKeyNHAOKYJQOWSMJY-MHPIHPPYSA-N
XLogP2.19
TPSA201.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.57
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid (CID 11498080) is (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid is COc1cc2c(cc1OC)N(C(=O)OCc1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H](O)[C@@H]1CCCN1C2=O.
What is the InChIKey of (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid?
The InChIKey is NHAOKYJQOWSMJY-MHPIHPPYSA-N. The full InChI is InChI=1S/C28H31N3O12/c1-40-21-12-17-20(13-22(21)41-2)31(25(35)19-4-3-11-30(19)24(17)34)28(39)42-14-15-5-7-16(8-6-15)43-27(38)29-18(26(36)37)9-10-23(32)33/h5-8,12-13,18-19,25,35H,3-4,9-11,14H2,1-2H3,(H,29,38)(H,32,33)(H,36,37)/t18-,19-,25-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid has a molecular weight of 601.57 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 11498080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).