N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

C32H33N5O4 — CID 10007758

IUPACN-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
SMILESCOc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1)C(C)=O
InChIInChI=1S/C32H33N5O4/c1-23(38)37(19-24-7-3-6-10-31(24)40-2)20-26(17-25-18-34-30-9-5-4-8-29(25)30)35-32(39)21-41-28-13-11-27(12-14-28)36-16-15-33-22-36/h3-16,18,22,26,34H,17,19-21H2,1-2H3,(H,35,39)/t26-/m1/s1
InChIKeyPMULXNMITWTMFV-AREMUKBSSA-N
MW551.65 g/mol
LogP4.52
Rot. Bonds12

About N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (PubChem CID 10007758) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
PubChem CID10007758
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC NameN-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
SMILESCOc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1)C(C)=O
InChIInChI=1S/C32H33N5O4/c1-23(38)37(19-24-7-3-6-10-31(24)40-2)20-26(17-25-18-34-30-9-5-4-8-29(25)30)35-32(39)21-41-28-13-11-27(12-14-28)36-16-15-33-22-36/h3-16,18,22,26,34H,17,19-21H2,1-2H3,(H,35,39)/t26-/m1/s1
InChIKeyPMULXNMITWTMFV-AREMUKBSSA-N
XLogP4.52
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The IUPAC name of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (CID 10007758) is N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The canonical SMILES for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1)C(C)=O.
What is the InChIKey of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The InChIKey is PMULXNMITWTMFV-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-23(38)37(19-24-7-3-6-10-31(24)40-2)20-26(17-25-18-34-30-9-5-4-8-29(25)30)35-32(39)21-41-28-13-11-27(12-14-28)36-16-15-33-22-36/h3-16,18,22,26,34H,17,19-21H2,1-2H3,(H,35,39)/t26-/m1/s1.
What are the key properties of N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide has a molecular weight of 551.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is sourced from PubChem (CID 10007758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).