(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate

C24H23N5O6 — CID 101483542

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H23N5O6/c25-28-26-15-5-4-8-19(24(34)35-29-20(30)13-14-21(29)31)27-23(33)18-11-9-17(10-12-18)22(32)16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,27,33)/t19-/m0/s1
InChIKeyWCMCDYPPHGMFAU-IBGZPJMESA-N
MW477.48 g/mol
LogP3.10
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate (PubChem CID 101483542) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate
PubChem CID101483542
Molecular FormulaC24H23N5O6
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H23N5O6/c25-28-26-15-5-4-8-19(24(34)35-29-20(30)13-14-21(29)31)27-23(33)18-11-9-17(10-12-18)22(32)16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,27,33)/t19-/m0/s1
InChIKeyWCMCDYPPHGMFAU-IBGZPJMESA-N
XLogP3.10
TPSA158.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
CID 90302912
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 162650678
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
(2,5-dioxopyrrolidin-1-yl) 6-[(4-benzoylbenzoyl)amino]hexanoate
CID 18671258
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) 10-azidodecanoate
CID 155887418
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine
CID 159584584
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate (CID 101483542) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate is [N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate?
The InChIKey is WCMCDYPPHGMFAU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N5O6/c25-28-26-15-5-4-8-19(24(34)35-29-20(30)13-14-21(29)31)27-23(33)18-11-9-17(10-12-18)22(32)16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,27,33)/t19-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate has a molecular weight of 477.48 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate is sourced from PubChem (CID 101483542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).