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

C22H29N5O7 — CID 54741378

IUPAC2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C22H29N5O7/c1-12(28)26-15(5-3-4-8-23)20(32)24-10-13-6-7-16-14(9-13)19(31)18(22(34)27(16)2)21(33)25-11-17(29)30/h6-7,9,15,31H,3-5,8,10-11,23H2,1-2H3,(H,24,32)(H,25,33)(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyIWJJDLNJDSEJFC-HNNXBMFYSA-N
MW475.50 g/mol
LogP-0.69
Rot. Bonds11

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

2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54741378) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID54741378
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
InChIInChI=1S/C22H29N5O7/c1-12(28)26-15(5-3-4-8-23)20(32)24-10-13-6-7-16-14(9-13)19(31)18(22(34)27(16)2)21(33)25-11-17(29)30/h6-7,9,15,31H,3-5,8,10-11,23H2,1-2H3,(H,24,32)(H,25,33)(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyIWJJDLNJDSEJFC-HNNXBMFYSA-N
XLogP-0.69
TPSA192.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54741378) is 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is IWJJDLNJDSEJFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-12(28)26-15(5-3-4-8-23)20(32)24-10-13-6-7-16-14(9-13)19(31)18(22(34)27(16)2)21(33)25-11-17(29)30/h6-7,9,15,31H,3-5,8,10-11,23H2,1-2H3,(H,24,32)(H,25,33)(H,26,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 475.50 g/mol, XLogP of -0.69, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[(2S)-2-acetamido-6-aminohexanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54741378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).