(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate

C24H33N3O9 — CID 130420320

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H33N3O9/c1-24(2,3)35-22(32)25-14-8-7-11-17(26-23(33)34-15-16-9-5-4-6-10-16)20(30)21(31)36-27-18(28)12-13-19(27)29/h4-6,9-10,17,20,30H,7-8,11-15H2,1-3H3,(H,25,32)(H,26,33)/t17-,20-/m0/s1
InChIKeyCSVGJBSNXSKHNS-PXNSSMCTSA-N
MW507.54 g/mol
LogP1.94
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate

(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 130420320) has the molecular formula C24H33N3O9 and a molecular weight of 507.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
PubChem CID130420320
Molecular FormulaC24H33N3O9
Molecular Weight507.54 g/mol
Exact Mass507.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H33N3O9/c1-24(2,3)35-22(32)25-14-8-7-11-17(26-23(33)34-15-16-9-5-4-6-10-16)20(30)21(31)36-27-18(28)12-13-19(27)29/h4-6,9-10,17,20,30H,7-8,11-15H2,1-3H3,(H,25,32)(H,26,33)/t17-,20-/m0/s1
InChIKeyCSVGJBSNXSKHNS-PXNSSMCTSA-N
XLogP1.94
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate (CID 130420320) is (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is CSVGJBSNXSKHNS-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H33N3O9/c1-24(2,3)35-22(32)25-14-8-7-11-17(26-23(33)34-15-16-9-5-4-6-10-16)20(30)21(31)36-27-18(28)12-13-19(27)29/h4-6,9-10,17,20,30H,7-8,11-15H2,1-3H3,(H,25,32)(H,26,33)/t17-,20-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate?
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 507.54 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 130420320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).