benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C36H54N8O6 — CID 59254232

IUPACbenzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H54N8O6/c1-23(2)19-29(42-33(47)28(17-12-18-39-35(37)38)44-36(49)50-22-27-15-10-7-11-16-27)34(48)43-31(24(3)4)21-40-32(46)30(41-25(5)45)20-26-13-8-6-9-14-26/h6-11,13-16,23-24,28-31H,12,17-22H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H,44,49)(H4,37,38,39)
InChIKeyZJVYLYTWOKCYCN-UHFFFAOYSA-N
MW694.88 g/mol
LogP1.87
Rot. Bonds20

About benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 59254232) has the molecular formula C36H54N8O6 and a molecular weight of 694.88 g/mol. Its IUPAC name is benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID59254232
Molecular FormulaC36H54N8O6
Molecular Weight694.88 g/mol
Exact Mass694.42
IUPAC Namebenzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H54N8O6/c1-23(2)19-29(42-33(47)28(17-12-18-39-35(37)38)44-36(49)50-22-27-15-10-7-11-16-27)34(48)43-31(24(3)4)21-40-32(46)30(41-25(5)45)20-26-13-8-6-9-14-26/h6-11,13-16,23-24,28-31H,12,17-22H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H,44,49)(H4,37,38,39)
InChIKeyZJVYLYTWOKCYCN-UHFFFAOYSA-N
XLogP1.87
TPSA219.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 51.87
H-Bond Donors ≤ 57
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 benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-acetamidoacetyl)-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 69049453
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175707125
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18241128
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138480929
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18244758
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
benzyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(3-phenylpropylsulfanyl)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11410518
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175871034
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 59254232) is benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is ZJVYLYTWOKCYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8O6/c1-23(2)19-29(42-33(47)28(17-12-18-39-35(37)38)44-36(49)50-22-27-15-10-7-11-16-27)34(48)43-31(24(3)4)21-40-32(46)30(41-25(5)45)20-26-13-8-6-9-14-26/h6-11,13-16,23-24,28-31H,12,17-22H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H,44,49)(H4,37,38,39).
What are the key properties of benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 694.88 g/mol, XLogP of 1.87, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59254232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).