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

C29H40N6O9 — CID 54741448

IUPAC2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)CCN1CCOCC1)C(=O)NCC(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C29H40N6O9/c1-17(2)12-20(33-22(36)6-7-35-8-10-44-11-9-35)27(41)31-15-23(37)30-14-18-4-5-21-19(13-18)26(40)25(29(43)34(21)3)28(42)32-16-24(38)39/h4-5,13,17,20,40H,6-12,14-16H2,1-3H3,(H,30,37)(H,31,41)(H,32,42)(H,33,36)(H,38,39)/t20-/m0/s1
InChIKeyFYTIAZCHPWIZSA-FQEVSTJZSA-N
MW616.67 g/mol
LogP-0.96
Rot. Bonds14

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

2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54741448) has the molecular formula C29H40N6O9 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID54741448
Molecular FormulaC29H40N6O9
Molecular Weight616.67 g/mol
Exact Mass616.29
IUPAC Name2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)CCN1CCOCC1)C(=O)NCC(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C29H40N6O9/c1-17(2)12-20(33-22(36)6-7-35-8-10-44-11-9-35)27(41)31-15-23(37)30-14-18-4-5-21-19(13-18)26(40)25(29(43)34(21)3)28(42)32-16-24(38)39/h4-5,13,17,20,40H,6-12,14-16H2,1-3H3,(H,30,37)(H,31,41)(H,32,42)(H,33,36)(H,38,39)/t20-/m0/s1
InChIKeyFYTIAZCHPWIZSA-FQEVSTJZSA-N
XLogP-0.96
TPSA208.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-[[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54741425
2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 71699751
2-[[6-[[[2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54741405
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
4-hydroxy-1-methyl-3-(3-morpholin-4-ylpropanoyl)quinolin-2-one
CID 163183627
2-[[6-(benzhydrylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934623
N-[(3-hydroxyphenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483703
2-(3-morpholin-4-ylpropanoylamino)acetic acid
CID 110834638
2-[(4-hydroxy-1-methyl-6-morpholin-4-yl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086264
3-(4-fluorophenyl)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]propanamide
CID 110305497
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 22655078

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54741448) is 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid is CC(C)C[C@H](NC(=O)CCN1CCOCC1)C(=O)NCC(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is FYTIAZCHPWIZSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40N6O9/c1-17(2)12-20(33-22(36)6-7-35-8-10-44-11-9-35)27(41)31-15-23(37)30-14-18-4-5-21-19(13-18)26(40)25(29(43)34(21)3)28(42)32-16-24(38)39/h4-5,13,17,20,40H,6-12,14-16H2,1-3H3,(H,30,37)(H,31,41)(H,32,42)(H,33,36)(H,38,39)/t20-/m0/s1.
What are the key properties of 2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-methyl-6-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 616.67 g/mol, XLogP of -0.96, 14 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-[[[2-[[(2S)-4-methyl-2-(3-morpholin-4-ylpropanoylamino)pentanoyl]amino]acetyl]amino]methyl]-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).