N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C36H42N10O9 — CID 78173464

About N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 78173464) has the molecular formula C36H42N10O9 and a molecular weight of 758.79 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 78173464
• Molecular Formula: C36H42N10O9
• Molecular Weight: 758.79 g/mol
• Exact Mass: 758.31
• IUPAC Name: N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C36H42N10O9/c37-30(49)16-40-32(51)26(11-19-5-7-22(48)8-6-19)43-36(55)29(17-47)46-34(53)27(12-20-14-39-24-4-2-1-3-23(20)24)44-35(54)28(13-21-15-38-18-41-21)45-33(52)25-9-10-31(50)42-25/h1-8,14-15,18,21,25-29,39,47-48H,9-13,16-17H2,(H2,37,49)(H,40,51)(H,42,50)(H,43,55)(H,44,54)(H,45,52)(H,46,53)
• InChIKey: ZDWMLRJAWCPGKL-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 298.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 78173464) is N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1.

What is the InChIKey of N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is ZDWMLRJAWCPGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O9/c37-30(49)16-40-32(51)26(11-19-5-7-22(48)8-6-19)43-36(55)29(17-47)46-34(53)27(12-20-14-39-24-4-2-1-3-23(20)24)44-35(54)28(13-21-15-38-18-41-21)45-33(52)25-9-10-31(50)42-25/h1-8,14-15,18,21,25-29,39,47-48H,9-13,16-17H2,(H2,37,49)(H,40,51)(H,42,50)(H,43,55)(H,44,54)(H,45,52)(H,46,53).

What are the key properties of N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 758.79 g/mol, XLogP of -2.66, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 78173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).