N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide

C30H49N7O7 — CID 118055113

IUPACN-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)CCC(N[C@@H](CO)C(N)=O)C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H49N7O7/c1-4-18(2)26(30(44)36-23(27(32)41)16-20-10-6-5-7-11-20)37-29(43)21(31)12-8-9-15-34-25(40)14-13-22(19(3)39)35-24(17-38)28(33)42/h5-7,10-11,18,21-24,26,35,38H,4,8-9,12-17,31H2,1-3H3,(H2,32,41)(H2,33,42)(H,34,40)(H,36,44)(H,37,43)/t18-,21?,22?,23-,24-,26-/m0/s1
InChIKeyCHZBLNXYEQSUSW-ATZFXARASA-N
MW619.76 g/mol
LogP-1.48
Rot. Bonds22

About N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide

N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide (PubChem CID 118055113) has the molecular formula C30H49N7O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide.

Molecular Properties

Compound NameN-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide
PubChem CID118055113
Molecular FormulaC30H49N7O7
Molecular Weight619.76 g/mol
Exact Mass619.37
IUPAC NameN-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)CCC(N[C@@H](CO)C(N)=O)C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C30H49N7O7/c1-4-18(2)26(30(44)36-23(27(32)41)16-20-10-6-5-7-11-20)37-29(43)21(31)12-8-9-15-34-25(40)14-13-22(19(3)39)35-24(17-38)28(33)42/h5-7,10-11,18,21-24,26,35,38H,4,8-9,12-17,31H2,1-3H3,(H2,32,41)(H2,33,42)(H,34,40)(H,36,44)(H,37,43)/t18-,21?,22?,23-,24-,26-/m0/s1
InChIKeyCHZBLNXYEQSUSW-ATZFXARASA-N
XLogP-1.48
TPSA248.83 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 5-1.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18306127
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18306132
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18307641
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18245857
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 169180651
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 155977650
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
(2S)-2-amino-N-[(2S)-1-[[(2R,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 73349115
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide?
The IUPAC name of N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide (CID 118055113) is N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide.
What is the SMILES notation for N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide?
The canonical SMILES for N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide is CC[C@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)CCC(N[C@@H](CO)C(N)=O)C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide?
The InChIKey is CHZBLNXYEQSUSW-ATZFXARASA-N. The full InChI is InChI=1S/C30H49N7O7/c1-4-18(2)26(30(44)36-23(27(32)41)16-20-10-6-5-7-11-20)37-29(43)21(31)12-8-9-15-34-25(40)14-13-22(19(3)39)35-24(17-38)28(33)42/h5-7,10-11,18,21-24,26,35,38H,4,8-9,12-17,31H2,1-3H3,(H2,32,41)(H2,33,42)(H,34,40)(H,36,44)(H,37,43)/t18-,21?,22?,23-,24-,26-/m0/s1.
What are the key properties of N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide?
N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide has a molecular weight of 619.76 g/mol, XLogP of -1.48, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxohexanamide is sourced from PubChem (CID 118055113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).