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

C34H53N7O6S — CID 75593288

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H53N7O6S/c1-23(2)20-28(29(42)21-30(43)37-19-17-25-12-7-5-8-13-25)39-33(45)31(24(3)4)40-32(44)27(16-11-18-38-34(35)36)41-48(46,47)22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29,31,41-42H,11,16-22H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)(H4,35,36,38)/t27-,28-,29-,31-/m0/s1
InChIKeyPQZHZCPKSLRZNY-KECWCRPSSA-N
MW687.91 g/mol
LogP1.31
Rot. Bonds21

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

(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide (PubChem CID 75593288) has the molecular formula C34H53N7O6S and a molecular weight of 687.91 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
PubChem CID75593288
Molecular FormulaC34H53N7O6S
Molecular Weight687.91 g/mol
Exact Mass687.38
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H53N7O6S/c1-23(2)20-28(29(42)21-30(43)37-19-17-25-12-7-5-8-13-25)39-33(45)31(24(3)4)40-32(44)27(16-11-18-38-34(35)36)41-48(46,47)22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29,31,41-42H,11,16-22H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)(H4,35,36,38)/t27-,28-,29-,31-/m0/s1
InChIKeyPQZHZCPKSLRZNY-KECWCRPSSA-N
XLogP1.31
TPSA218.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 51.31
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)-5-(diaminomethylideneamino)-2-[(2-phenylmethoxyacetyl)amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
CID 118716328
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
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
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)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]ethyl]benzenesulfonyl fluoride
CID 10463648
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
(2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 71473090
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18240157
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18299577

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The IUPAC name of (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) is (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The InChIKey is PQZHZCPKSLRZNY-KECWCRPSSA-N. The full InChI is InChI=1S/C34H53N7O6S/c1-23(2)20-28(29(42)21-30(43)37-19-17-25-12-7-5-8-13-25)39-33(45)31(24(3)4)40-32(44)27(16-11-18-38-34(35)36)41-48(46,47)22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29,31,41-42H,11,16-22H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)(H4,35,36,38)/t27-,28-,29-,31-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide has a molecular weight of 687.91 g/mol, XLogP of 1.31, 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)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is sourced from PubChem (CID 75593288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).