(2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C31H48N6O6 — CID 67562078

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

(2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 67562078) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67562078
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• IUPAC Name: (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
• InChI: InChI=1S/C31H48N6O6/c1-4-12-22(34-28(40)23-17-11-18-37(23)30(42)25(32)20-13-7-5-8-14-20)27(39)29(41)33-19-24(38)35-26(31(43)36(2)3)21-15-9-6-10-16-21/h6,9,15,20,22-23,25-26H,4-5,7-8,10-14,16-19,32H2,1-3H3,(H,33,41)(H,34,40)(H,35,38)/t22?,23-,25?,26?/m0/s1
• InChIKey: FXRVSXFULHGFSB-AKBLHLAPSA-N
• XLogP: 0.70
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 67562078) is (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1.

What is the InChIKey of (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is FXRVSXFULHGFSB-AKBLHLAPSA-N. The full InChI is InChI=1S/C31H48N6O6/c1-4-12-22(34-28(40)23-17-11-18-37(23)30(42)25(32)20-13-7-5-8-14-20)27(39)29(41)33-19-24(38)35-26(31(43)36(2)3)21-15-9-6-10-16-21/h6,9,15,20,22-23,25-26H,4-5,7-8,10-14,16-19,32H2,1-3H3,(H,33,41)(H,34,40)(H,35,38)/t22?,23-,25?,26?/m0/s1.

What are the key properties of (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 0.70, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67562078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).