(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide

C37H54N8O4 — CID 58413665

IUPAC(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide
SMILES[H]/N=C(\N)C1CCCN(C(=O)[C@@H](CN=C(N)N)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C37H54N8O4/c1-24(2)18-31(33(47)22-29(23-43-37(41)42)36(49)45-16-9-14-27(15-17-45)34(39)40)44-35(48)28(19-25-10-5-3-6-11-25)21-32(46)30(38)20-26-12-7-4-8-13-26/h3-8,10-13,24,27-31H,9,14-23,38H2,1-2H3,(H3,39,40)(H,44,48)(H4,41,42,43)/t27?,28?,29-,30-,31-/m1/s1
InChIKeyGCHSGUGTBZPJEQ-MHHKGVNLSA-N
MW674.89 g/mol
LogP2.32
Rot. Bonds18

About (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide (PubChem CID 58413665) has the molecular formula C37H54N8O4 and a molecular weight of 674.89 g/mol. Its IUPAC name is (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide
PubChem CID58413665
Molecular FormulaC37H54N8O4
Molecular Weight674.89 g/mol
Exact Mass674.43
IUPAC Name(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide
SMILES[H]/N=C(\N)C1CCCN(C(=O)[C@@H](CN=C(N)N)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C37H54N8O4/c1-24(2)18-31(33(47)22-29(23-43-37(41)42)36(49)45-16-9-14-27(15-17-45)34(39)40)44-35(48)28(19-25-10-5-3-6-11-25)21-32(46)30(38)20-26-12-7-4-8-13-26/h3-8,10-13,24,27-31H,9,14-23,38H2,1-2H3,(H3,39,40)(H,44,48)(H4,41,42,43)/t27?,28?,29-,30-,31-/m1/s1
InChIKeyGCHSGUGTBZPJEQ-MHHKGVNLSA-N
XLogP2.32
TPSA223.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide with MolForge

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Related Compounds

(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265314
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158255147
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265354
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265273
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
CID 159488830
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide
CID 167031629
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide
CID 130335726
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyrazin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265269
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide?
The IUPAC name of (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide (CID 58413665) is (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide is [H]/N=C(\N)C1CCCN(C(=O)[C@@H](CN=C(N)N)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide?
The InChIKey is GCHSGUGTBZPJEQ-MHHKGVNLSA-N. The full InChI is InChI=1S/C37H54N8O4/c1-24(2)18-31(33(47)22-29(23-43-37(41)42)36(49)45-16-9-14-27(15-17-45)34(39)40)44-35(48)28(19-25-10-5-3-6-11-25)21-32(46)30(38)20-26-12-7-4-8-13-26/h3-8,10-13,24,27-31H,9,14-23,38H2,1-2H3,(H3,39,40)(H,44,48)(H4,41,42,43)/t27?,28?,29-,30-,31-/m1/s1.
What are the key properties of (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide?
(2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide has a molecular weight of 674.89 g/mol, XLogP of 2.32, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-2-benzyl-N-[(4R,7R)-8-(4-carbamimidoylazepan-1-yl)-7-[(diaminomethylideneamino)methyl]-2-methyl-5,8-dioxooctan-4-yl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58413665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).