2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid

C29H36N6O5 — CID 10099012

IUPAC2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid
SMILESCN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIInChI=1S/C29H36N6O5/c1-34(27(39)21-9-4-2-5-10-21)24(13-8-15-32-29(30)31)26(38)33-19-20-14-16-35(23-11-6-3-7-12-23)28(40)22(17-20)18-25(36)37/h2-7,9-12,17,22,24H,8,13-16,18-19H2,1H3,(H,33,38)(H,36,37)(H4,30,31,32)/t22?,24-/m0/s1
InChIKeyNCXZETWOZDSFLY-GITCGBDTSA-N
MW548.64 g/mol
LogP1.75
Rot. Bonds12

About 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid

2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid (PubChem CID 10099012) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid
PubChem CID10099012
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid
SMILESCN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIInChI=1S/C29H36N6O5/c1-34(27(39)21-9-4-2-5-10-21)24(13-8-15-32-29(30)31)26(38)33-19-20-14-16-35(23-11-6-3-7-12-23)28(40)22(17-20)18-25(36)37/h2-7,9-12,17,22,24H,8,13-16,18-19H2,1H3,(H,33,38)(H,36,37)(H4,30,31,32)/t22?,24-/m0/s1
InChIKeyNCXZETWOZDSFLY-GITCGBDTSA-N
XLogP1.75
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid?
The IUPAC name of 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid (CID 10099012) is 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid?
The canonical SMILES for 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid is CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid?
The InChIKey is NCXZETWOZDSFLY-GITCGBDTSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-34(27(39)21-9-4-2-5-10-21)24(13-8-15-32-29(30)31)26(38)33-19-20-14-16-35(23-11-6-3-7-12-23)28(40)22(17-20)18-25(36)37/h2-7,9-12,17,22,24H,8,13-16,18-19H2,1H3,(H,33,38)(H,36,37)(H4,30,31,32)/t22?,24-/m0/s1.
What are the key properties of 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid?
2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(2S)-2-[benzoyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-7-oxo-1-phenyl-3,6-dihydro-2H-azepin-6-yl]acetic acid is sourced from PubChem (CID 10099012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).