N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide

C40H41FN6O4 — CID 139908144

About N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide

N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide (PubChem CID 139908144) has the molecular formula C40H41FN6O4 and a molecular weight of 688.80 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide
• PubChem CID: 139908144
• Molecular Formula: C40H41FN6O4
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.32
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide
• SMILES: CN(C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccc(F)cc1)C(=O)N[C@]1(C(N)=O)C=C(N)C=CC1
• InChI: InChI=1S/C40H41FN6O4/c1-47(35(23-27-14-18-32(41)19-15-27)37(49)46-40(39(44)51)20-6-11-33(43)24-40)38(50)34(45-36(48)31-10-5-7-28(21-31)25-42)22-26-12-16-30(17-13-26)29-8-3-2-4-9-29/h2-19,21,24,34-35H,20,22-23,25,42-43H2,1H3,(H2,44,51)(H,45,48)(H,46,49)/t34-,35-,40+/m1/s1
• InChIKey: KWLQGELNZXELGE-ZOGNCOLXSA-N
• XLogP: 3.51
• TPSA: 173.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide (CID 139908144) is N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide is CN(C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccc(F)cc1)C(=O)N[C@]1(C(N)=O)C=C(N)C=CC1.

What is the InChIKey of N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide?

The InChIKey is KWLQGELNZXELGE-ZOGNCOLXSA-N. The full InChI is InChI=1S/C40H41FN6O4/c1-47(35(23-27-14-18-32(41)19-15-27)37(49)46-40(39(44)51)20-6-11-33(43)24-40)38(50)34(45-36(48)31-10-5-7-28(21-31)25-42)22-26-12-16-30(17-13-26)29-8-3-2-4-9-29/h2-19,21,24,34-35H,20,22-23,25,42-43H2,1H3,(H2,44,51)(H,45,48)(H,46,49)/t34-,35-,40+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide?

N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide has a molecular weight of 688.80 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide is sourced from PubChem (CID 139908144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).