2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid

C21H29FN6O8S — CID 170732903

IUPAC2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCNC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc(SF)nc1)NC(=O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H29FN6O8S/c1-23-15(29)9-26-21(36)14(27-16(30)10-28(11-18(31)32)12-19(33)34)4-2-3-7-24-20(35)13-5-6-17(37-22)25-8-13/h5-6,8,14H,2-4,7,9-12H2,1H3,(H,23,29)(H,24,35)(H,26,36)(H,27,30)(H,31,32)(H,33,34)/t14-/m0/s1
InChIKeyHDOJWSJBHYGZQF-AWEZNQCLSA-N
MW544.56 g/mol
LogP-1.22
Rot. Bonds17

About 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 170732903) has the molecular formula C21H29FN6O8S and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid
PubChem CID170732903
Molecular FormulaC21H29FN6O8S
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC Name2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCNC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc(SF)nc1)NC(=O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H29FN6O8S/c1-23-15(29)9-26-21(36)14(27-16(30)10-28(11-18(31)32)12-19(33)34)4-2-3-7-24-20(35)13-5-6-17(37-22)25-8-13/h5-6,8,14H,2-4,7,9-12H2,1H3,(H,23,29)(H,24,35)(H,26,36)(H,27,30)(H,31,32)(H,33,34)/t14-/m0/s1
InChIKeyHDOJWSJBHYGZQF-AWEZNQCLSA-N
XLogP-1.22
TPSA207.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057
2-[carboxymethyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]acetic acid
CID 170732928
2-[bis(carboxymethyl)amino]-6-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]hexanoic acid
CID 58958801
CID 90695532
CID 90695532
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium
CID 59642090
6-(methylamino)-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115522150
2-[2-[[2-[[(2S)-3-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 45107615
2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
CID 144844820
6-[2-[2-[2-[[(2S)-1-[2-[2-[2-[[(2S)-1-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxo-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexanoic acid
CID 58992305
(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 130196006
2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
CID 10042800

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 170732903) is 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid is CNC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc(SF)nc1)NC(=O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is HDOJWSJBHYGZQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29FN6O8S/c1-23-15(29)9-26-21(36)14(27-16(30)10-28(11-18(31)32)12-19(33)34)4-2-3-7-24-20(35)13-5-6-17(37-22)25-8-13/h5-6,8,14H,2-4,7,9-12H2,1H3,(H,23,29)(H,24,35)(H,26,36)(H,27,30)(H,31,32)(H,33,34)/t14-/m0/s1.
What are the key properties of 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 544.56 g/mol, XLogP of -1.22, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 170732903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).