2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

C39H37N5O8 — CID 54741414

About 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54741414) has the molecular formula C39H37N5O8 and a molecular weight of 703.75 g/mol. Its IUPAC name is 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• PubChem CID: 54741414
• Molecular Formula: C39H37N5O8
• Molecular Weight: 703.75 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• SMILES: Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C39H37N5O8/c1-44-31-18-17-26(19-28(31)34(47)33(39(44)52)38(51)41-23-32(45)46)22-40-36(49)29(20-24-11-5-2-6-12-24)43-37(50)30(21-25-13-7-3-8-14-25)42-35(48)27-15-9-4-10-16-27/h2-19,29-30,47H,20-23H2,1H3,(H,40,49)(H,41,51)(H,42,48)(H,43,50)(H,45,46)/t29-,30-/m0/s1
• InChIKey: JMKSCVGKOMWIJH-KYJUHHDHSA-N
• XLogP: 2.44
• TPSA: 195.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54741414) is 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)ccc21.

What is the InChIKey of 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The InChIKey is JMKSCVGKOMWIJH-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H37N5O8/c1-44-31-18-17-26(19-28(31)34(47)33(39(44)52)38(51)41-23-32(45)46)22-40-36(49)29(20-24-11-5-2-6-12-24)43-37(50)30(21-25-13-7-3-8-14-25)42-35(48)27-15-9-4-10-16-27/h2-19,29-30,47H,20-23H2,1H3,(H,40,49)(H,41,51)(H,42,48)(H,43,50)(H,45,46)/t29-,30-/m0/s1.

What are the key properties of 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 703.75 g/mol, XLogP of 2.44, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).