(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid

C31H38N6O7 — CID 57277704

IUPAC(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid
SMILESCC(=O)NC1(Cc2ccccc2)CC2CCC(C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc3ccccc3)C(=O)O)N2C1=O
InChIInChI=1S/C31H38N6O7/c1-20(38)36-31(17-21-9-4-2-5-10-21)18-23-14-15-25(37(23)28(31)42)26(39)34-24(27(40)41)13-8-16-33-29(32)35-30(43)44-19-22-11-6-3-7-12-22/h2-7,9-12,23-25H,8,13-19H2,1H3,(H,34,39)(H,36,38)(H,40,41)(H3,32,33,35,43)/t23?,24-,25?,31?/m0/s1
InChIKeyDKGNAUFZKGUPKK-NSZSLQLDSA-N
MW606.68 g/mol
LogP1.46
Rot. Bonds12

About (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid

(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid (PubChem CID 57277704) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid
PubChem CID57277704
Molecular FormulaC31H38N6O7
Molecular Weight606.68 g/mol
Exact Mass606.28
IUPAC Name(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid
SMILESCC(=O)NC1(Cc2ccccc2)CC2CCC(C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc3ccccc3)C(=O)O)N2C1=O
InChIInChI=1S/C31H38N6O7/c1-20(38)36-31(17-21-9-4-2-5-10-21)18-23-14-15-25(37(23)28(31)42)26(39)34-24(27(40)41)13-8-16-33-29(32)35-30(43)44-19-22-11-6-3-7-12-22/h2-7,9-12,23-25H,8,13-19H2,1H3,(H,34,39)(H,36,38)(H,40,41)(H3,32,33,35,43)/t23?,24-,25?,31?/m0/s1
InChIKeyDKGNAUFZKGUPKK-NSZSLQLDSA-N
XLogP1.46
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid with MolForge

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Related Compounds

acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 52993281
methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 101393806
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
CID 57155542
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 131717414
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129275051
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid (CID 57277704) is (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid is CC(=O)NC1(Cc2ccccc2)CC2CCC(C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc3ccccc3)C(=O)O)N2C1=O.
What is the InChIKey of (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid?
The InChIKey is DKGNAUFZKGUPKK-NSZSLQLDSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-20(38)36-31(17-21-9-4-2-5-10-21)18-23-14-15-25(37(23)28(31)42)26(39)34-24(27(40)41)13-8-16-33-29(32)35-30(43)44-19-22-11-6-3-7-12-22/h2-7,9-12,23-25H,8,13-19H2,1H3,(H,34,39)(H,36,38)(H,40,41)(H3,32,33,35,43)/t23?,24-,25?,31?/m0/s1.
What are the key properties of (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid?
(2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid has a molecular weight of 606.68 g/mol, XLogP of 1.46, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-acetamido-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizine-3-carbonyl)amino]-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]pentanoic acid is sourced from PubChem (CID 57277704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).