(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide

C34H53N5O6 — CID 59918527

IUPAC(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C34H53N5O6/c1-8-14-26(30(41)34(45)36-20-28(40)39-29(31(35)42)24-16-10-9-11-17-24)37-33(44)27(19-22(4)5)38-32(43)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,43)(H,39,40)/b13-12+/t25?,26?,27-,29-/m0/s1
InChIKeyQQZOLRUAAWQJGP-HWJGHGKNSA-N
MW627.83 g/mol
LogP3.09
Rot. Bonds20

About (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide

(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide (PubChem CID 59918527) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide
PubChem CID59918527
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Name(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C34H53N5O6/c1-8-14-26(30(41)34(45)36-20-28(40)39-29(31(35)42)24-16-10-9-11-17-24)37-33(44)27(19-22(4)5)38-32(43)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,43)(H,39,40)/b13-12+/t25?,26?,27-,29-/m0/s1
InChIKeyQQZOLRUAAWQJGP-HWJGHGKNSA-N
XLogP3.09
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 58785909
oxolan-3-ylmethyl N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 148613629
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
CID 58786026
2-[[2-[[1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid
CID 142110577
propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 142090678
3-amino-5-methyl-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70315104
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 58786013
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58786066
(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
CID 91324274
benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10391650
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide?
The IUPAC name of (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide (CID 59918527) is (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide?
The InChIKey is QQZOLRUAAWQJGP-HWJGHGKNSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-8-14-26(30(41)34(45)36-20-28(40)39-29(31(35)42)24-16-10-9-11-17-24)37-33(44)27(19-22(4)5)38-32(43)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,43)(H,39,40)/b13-12+/t25?,26?,27-,29-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide?
(E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide has a molecular weight of 627.83 g/mol, XLogP of 3.09, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methyl-2-propan-2-yloct-4-enamide is sourced from PubChem (CID 59918527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).