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

C39H44N6O9 — CID 54741416

IUPAC2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCOCC3)ccc21
InChIInChI=1S/C39H44N6O9/c1-44-31-13-12-27(20-28(31)35(49)34(39(44)53)38(52)41-24-33(47)48)23-40-36(50)29(21-25-8-4-2-5-9-25)43-37(51)30(22-26-10-6-3-7-11-26)42-32(46)14-15-45-16-18-54-19-17-45/h2-13,20,29-30,49H,14-19,21-24H2,1H3,(H,40,50)(H,41,52)(H,42,46)(H,43,51)(H,47,48)/t29-,30-/m0/s1
InChIKeyYGWDELLSCZJHOC-KYJUHHDHSA-N
MW740.81 g/mol
LogP0.85
Rot. Bonds16

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

2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54741416) has the molecular formula C39H44N6O9 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID54741416
Molecular FormulaC39H44N6O9
Molecular Weight740.81 g/mol
Exact Mass740.32
IUPAC Name2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCOCC3)ccc21
InChIInChI=1S/C39H44N6O9/c1-44-31-13-12-27(20-28(31)35(49)34(39(44)53)38(52)41-24-33(47)48)23-40-36(50)29(21-25-8-4-2-5-9-25)43-37(51)30(22-26-10-6-3-7-11-26)42-32(46)14-15-45-16-18-54-19-17-45/h2-13,20,29-30,49H,14-19,21-24H2,1H3,(H,40,50)(H,41,52)(H,42,46)(H,43,51)(H,47,48)/t29-,30-/m0/s1
InChIKeyYGWDELLSCZJHOC-KYJUHHDHSA-N
XLogP0.85
TPSA208.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54741416) is 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]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)CCN3CCOCC3)ccc21.
What is the InChIKey of 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is YGWDELLSCZJHOC-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H44N6O9/c1-44-31-13-12-27(20-28(31)35(49)34(39(44)53)38(52)41-24-33(47)48)23-40-36(50)29(21-25-8-4-2-5-9-25)43-37(51)30(22-26-10-6-3-7-11-26)42-32(46)14-15-45-16-18-54-19-17-45/h2-13,20,29-30,49H,14-19,21-24H2,1H3,(H,40,50)(H,41,52)(H,42,46)(H,43,51)(H,47,48)/t29-,30-/m0/s1.
What are the key properties of 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 740.81 g/mol, XLogP of 0.85, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-methyl-6-[[[(2S)-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).