N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide

C29H40N6O5 — CID 46879330

IUPACN-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NN)C(C)C
InChIInChI=1S/C29H40N6O5/c1-5-18(4)25(34-26(37)21-13-11-20(12-14-21)19-9-7-6-8-10-19)29(40)33-24(17(2)3)28(39)32-22(27(38)35-31)15-16-23(30)36/h6-14,17-18,22,24-25H,5,15-16,31H2,1-4H3,(H2,30,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t18-,22-,24+,25-/m0/s1
InChIKeyNDCNZTGPFCZRKZ-VVYCWGTDSA-N
MW552.68 g/mol
LogP1.38
Rot. Bonds14

About N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide

N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide (PubChem CID 46879330) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
PubChem CID46879330
Molecular FormulaC29H40N6O5
Molecular Weight552.68 g/mol
Exact Mass552.31
IUPAC NameN-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NN)C(C)C
InChIInChI=1S/C29H40N6O5/c1-5-18(4)25(34-26(37)21-13-11-20(12-14-21)19-9-7-6-8-10-19)29(40)33-24(17(2)3)28(39)32-22(27(38)35-31)15-16-23(30)36/h6-14,17-18,22,24-25H,5,15-16,31H2,1-4H3,(H2,30,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t18-,22-,24+,25-/m0/s1
InChIKeyNDCNZTGPFCZRKZ-VVYCWGTDSA-N
XLogP1.38
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate
CID 46879311
(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 5488869
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18294201
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18240252
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 86302057
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19941841
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18294194

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide (CID 46879330) is N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NN)C(C)C.
What is the InChIKey of N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
The InChIKey is NDCNZTGPFCZRKZ-VVYCWGTDSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-5-18(4)25(34-26(37)21-13-11-20(12-14-21)19-9-7-6-8-10-19)29(40)33-24(17(2)3)28(39)32-22(27(38)35-31)15-16-23(30)36/h6-14,17-18,22,24-25H,5,15-16,31H2,1-4H3,(H2,30,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t18-,22-,24+,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide?
N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide has a molecular weight of 552.68 g/mol, XLogP of 1.38, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 46879330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).