(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide

C31H53N9O7 — CID 10818136

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C31H53N9O7/c1-17(2)13-23(28(44)37-22(26(33)42)7-6-12-36-31(34)35)39-29(45)24(14-18(3)4)40-30(46)25(38-27(43)21(32)16-41)15-19-8-10-20(47-5)11-9-19/h8-11,17-18,21-25,41H,6-7,12-16,32H2,1-5H3,(H2,33,42)(H,37,44)(H,38,43)(H,39,45)(H,40,46)(H4,34,35,36)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyOUPZNRHIRJACFI-KEOOTSPTSA-N
MW663.82 g/mol
LogP-1.87
Rot. Bonds21

About (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 10818136) has the molecular formula C31H53N9O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide
PubChem CID10818136
Molecular FormulaC31H53N9O7
Molecular Weight663.82 g/mol
Exact Mass663.41
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C31H53N9O7/c1-17(2)13-23(28(44)37-22(26(33)42)7-6-12-36-31(34)35)39-29(45)24(14-18(3)4)40-30(46)25(38-27(43)21(32)16-41)15-19-8-10-20(47-5)11-9-19/h8-11,17-18,21-25,41H,6-7,12-16,32H2,1-5H3,(H2,33,42)(H,37,44)(H,38,43)(H,39,45)(H,40,46)(H4,34,35,36)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyOUPZNRHIRJACFI-KEOOTSPTSA-N
XLogP-1.87
TPSA279.37 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 5-1.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

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Pkf-242-484
CID 9886977
Ac-RYYRIK-NH2
CID 9963005
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CID 219021
For-RYYRIK-NH2
CID 44456296
(2R,3R)-N,2-dihydroxy-N'-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-3-(3-phenylpropyl)butanediamide
CID 10412486
(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097042
Scytonemide A
CID 50900680
Capped tripeptide aldehyde inhibitor, 21
CID 24971350
cyclo(-D-Tyr-L-Arg-L-Arg-L-Ala-Sar-)
CID 44418890
MeBut-RYYRIK-NH2
CID 44455999

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide (CID 10818136) is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide is COc1ccc(C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is OUPZNRHIRJACFI-KEOOTSPTSA-N. The full InChI is InChI=1S/C31H53N9O7/c1-17(2)13-23(28(44)37-22(26(33)42)7-6-12-36-31(34)35)39-29(45)24(14-18(3)4)40-30(46)25(38-27(43)21(32)16-41)15-19-8-10-20(47-5)11-9-19/h8-11,17-18,21-25,41H,6-7,12-16,32H2,1-5H3,(H2,33,42)(H,37,44)(H,38,43)(H,39,45)(H,40,46)(H4,34,35,36)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 663.82 g/mol, XLogP of -1.87, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10818136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).