(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C29H39N3O9 — CID 59880377

IUPAC(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCC(=O)C(C)(N=O)C(=O)C(=O)COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(O)O)CC2CCCC21
InChIInChI=1S/C29H39N3O9/c1-4-24(34)29(3,31-40)25(35)23(33)16-41-28(39)20(14-13-18-9-6-5-7-10-18)30-17(2)26(36)32-21-12-8-11-19(21)15-22(32)27(37)38/h5-7,9-10,17,19-22,27,30,37-38H,4,8,11-16H2,1-3H3/t17-,19?,20-,21?,22?,29?/m0/s1
InChIKeyVJMWLDHSHGCCGH-ZCXUDJNBSA-N
MW573.64 g/mol
LogP1.23
Rot. Bonds15

About (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 59880377) has the molecular formula C29H39N3O9 and a molecular weight of 573.64 g/mol. Its IUPAC name is (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID59880377
Molecular FormulaC29H39N3O9
Molecular Weight573.64 g/mol
Exact Mass573.27
IUPAC Name(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCC(=O)C(C)(N=O)C(=O)C(=O)COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(O)O)CC2CCCC21
InChIInChI=1S/C29H39N3O9/c1-4-24(34)29(3,31-40)25(35)23(33)16-41-28(39)20(14-13-18-9-6-5-7-10-18)30-17(2)26(36)32-21-12-8-11-19(21)15-22(32)27(37)38/h5-7,9-10,17,19-22,27,30,37-38H,4,8,11-16H2,1-3H3/t17-,19?,20-,21?,22?,29?/m0/s1
InChIKeyVJMWLDHSHGCCGH-ZCXUDJNBSA-N
XLogP1.23
TPSA179.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 59880377) is (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCC(=O)C(C)(N=O)C(=O)C(=O)COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(O)O)CC2CCCC21.
What is the InChIKey of (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is VJMWLDHSHGCCGH-ZCXUDJNBSA-N. The full InChI is InChI=1S/C29H39N3O9/c1-4-24(34)29(3,31-40)25(35)23(33)16-41-28(39)20(14-13-18-9-6-5-7-10-18)30-17(2)26(36)32-21-12-8-11-19(21)15-22(32)27(37)38/h5-7,9-10,17,19-22,27,30,37-38H,4,8,11-16H2,1-3H3/t17-,19?,20-,21?,22?,29?/m0/s1.
What are the key properties of (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
(4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 573.64 g/mol, XLogP of 1.23, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-nitroso-2,3,5-trioxoheptyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 59880377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).