(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide

C29H44N6O7 — CID 70320362

IUPAC(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1
InChIInChI=1S/C29H44N6O7/c1-4-9-20(26(39)29(42)32-16-23(37)34-25(27(30)40)19-10-6-5-7-11-19)33-28(41)21-12-8-15-35(21)24(38)17-31-22(36)14-13-18(2)3/h5-6,10,18,20-21,25H,4,7-9,11-17H2,1-3H3,(H2,30,40)(H,31,36)(H,32,42)(H,33,41)(H,34,37)/t20?,21-,25?/m0/s1
InChIKeyJJUZZXHXEAGYCM-JQJXBVGUSA-N
MW588.71 g/mol
LogP-0.25
Rot. Bonds16

About (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 70320362) has the molecular formula C29H44N6O7 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID70320362
Molecular FormulaC29H44N6O7
Molecular Weight588.71 g/mol
Exact Mass588.33
IUPAC Name(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1
InChIInChI=1S/C29H44N6O7/c1-4-9-20(26(39)29(42)32-16-23(37)34-25(27(30)40)19-10-6-5-7-11-19)33-28(41)21-12-8-15-35(21)24(38)17-31-22(36)14-13-18(2)3/h5-6,10,18,20-21,25H,4,7-9,11-17H2,1-3H3,(H2,30,40)(H,31,36)(H,32,42)(H,33,41)(H,34,37)/t20?,21-,25?/m0/s1
InChIKeyJJUZZXHXEAGYCM-JQJXBVGUSA-N
XLogP-0.25
TPSA196.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 6439403
CID 6439403
CID 6439404
CID 6439404
CID 9955433
CID 9955433
CID 10478189
CID 10478189
CID 139584176
CID 139584176
CID 139584319
CID 139584319
CID 139585612
CID 139585612
CID 139588093
CID 139588093
CID 162885189
CID 162885189
CID 162992151
CID 162992151
CID 163006970
CID 163006970
CID 163061689
CID 163061689

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 70320362) is (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(C)C)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1.
What is the InChIKey of (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JJUZZXHXEAGYCM-JQJXBVGUSA-N. The full InChI is InChI=1S/C29H44N6O7/c1-4-9-20(26(39)29(42)32-16-23(37)34-25(27(30)40)19-10-6-5-7-11-19)33-28(41)21-12-8-15-35(21)24(38)17-31-22(36)14-13-18(2)3/h5-6,10,18,20-21,25H,4,7-9,11-17H2,1-3H3,(H2,30,40)(H,31,36)(H,32,42)(H,33,41)(H,34,37)/t20?,21-,25?/m0/s1.
What are the key properties of (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of -0.25, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).