2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid

C39H56N8O11 — CID 163596636

About 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid

2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid (PubChem CID 163596636) has the molecular formula C39H56N8O11 and a molecular weight of 812.92 g/mol. Its IUPAC name is 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid
• PubChem CID: 163596636
• Molecular Formula: C39H56N8O11
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.41
• IUPAC Name: 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CC2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C39H56N8O11/c1-2-11-25(34(53)39(58)42-22-31(50)47-33(35(40)54)24-14-7-4-8-15-24)44-36(55)26-16-9-10-19-41-29(48)17-18-30(49)43-28(21-32(51)52)38(57)46-27(37(56)45-26)20-23-12-5-3-6-13-23/h4,7-8,14-15,23,25-28,33H,2-3,5-6,9-13,16-22H2,1H3,(H2,40,54)(H,41,48)(H,42,58)(H,43,49)(H,44,55)(H,45,56)(H,46,57)(H,47,50)(H,51,52)/t25?,26-,27?,28?,33?/m0/s1
• InChIKey: GTZUVNLKUABXMM-WKGQYQEVSA-N
• XLogP: -0.72
• TPSA: 301.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid?

The IUPAC name of 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid (CID 163596636) is 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid.

What is the SMILES notation for 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid?

The canonical SMILES for 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid is CCCC(NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CC2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid?

The InChIKey is GTZUVNLKUABXMM-WKGQYQEVSA-N. The full InChI is InChI=1S/C39H56N8O11/c1-2-11-25(34(53)39(58)42-22-31(50)47-33(35(40)54)24-14-7-4-8-15-24)44-36(55)26-16-9-10-19-41-29(48)17-18-30(49)43-28(21-32(51)52)38(57)46-27(37(56)45-26)20-23-12-5-3-6-13-23/h4,7-8,14-15,23,25-28,33H,2-3,5-6,9-13,16-22H2,1H3,(H2,40,54)(H,41,48)(H,42,58)(H,43,49)(H,44,55)(H,45,56)(H,46,57)(H,47,50)(H,51,52)/t25?,26-,27?,28?,33?/m0/s1.

What are the key properties of 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid?

2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid has a molecular weight of 812.92 g/mol, XLogP of -0.72, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(17S)-17-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-(cyclohexylmethyl)-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadec-6-yl]acetic acid is sourced from PubChem (CID 163596636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).