(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide

C34H51N7O6 — CID 118716328

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H51N7O6/c1-23(2)19-28(29(42)20-30(43)37-18-16-25-11-6-4-7-12-25)41-32(45)24(3)39-33(46)27(15-10-17-38-34(35)36)40-31(44)22-47-21-26-13-8-5-9-14-26/h4-9,11-14,23-24,27-29,42H,10,15-22H2,1-3H3,(H,37,43)(H,39,46)(H,40,44)(H,41,45)(H4,35,36,38)/t24-,27-,28-,29-/m0/s1
InChIKeyZOFWZWKLCSYAIR-JSRHHAARSA-N
MW653.83 g/mol
LogP0.89
Rot. Bonds21

About (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide

(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide (PubChem CID 118716328) has the molecular formula C34H51N7O6 and a molecular weight of 653.83 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
PubChem CID118716328
Molecular FormulaC34H51N7O6
Molecular Weight653.83 g/mol
Exact Mass653.39
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H51N7O6/c1-23(2)19-28(29(42)20-30(43)37-18-16-25-11-6-4-7-12-25)41-32(45)24(3)39-33(46)27(15-10-17-38-34(35)36)40-31(44)22-47-21-26-13-8-5-9-14-26/h4-9,11-14,23-24,27-29,42H,10,15-22H2,1-3H3,(H,37,43)(H,39,46)(H,40,44)(H,41,45)(H4,35,36,38)/t24-,27-,28-,29-/m0/s1
InChIKeyZOFWZWKLCSYAIR-JSRHHAARSA-N
XLogP0.89
TPSA210.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 50.89
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'}

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Related Compounds

(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
CID 75593288
benzyl N-[(2S)-5-[[amino-(cyanoamino)methylidene]amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 127031720
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 118717570
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 118716195
benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 127032305
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate
CID 132543817
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 159984039
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 73351559

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide (CID 118716328) is (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The InChIKey is ZOFWZWKLCSYAIR-JSRHHAARSA-N. The full InChI is InChI=1S/C34H51N7O6/c1-23(2)19-28(29(42)20-30(43)37-18-16-25-11-6-4-7-12-25)41-32(45)24(3)39-33(46)27(15-10-17-38-34(35)36)40-31(44)22-47-21-26-13-8-5-9-14-26/h4-9,11-14,23-24,27-29,42H,10,15-22H2,1-3H3,(H,37,43)(H,39,46)(H,40,44)(H,41,45)(H4,35,36,38)/t24-,27-,28-,29-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide has a molecular weight of 653.83 g/mol, XLogP of 0.89, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is sourced from PubChem (CID 118716328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).