(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

C19H32N4O7 — CID 10598628

IUPAC(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1CCCC[C@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C19H32N4O7/c1-10(18(28)23-14(17(20)27)8-9-16(25)26)21-19(29)11(2)30-15-7-5-4-6-13(15)22-12(3)24/h10-11,13-15H,4-9H2,1-3H3,(H2,20,27)(H,21,29)(H,22,24)(H,23,28)(H,25,26)/t10-,11-,13+,14+,15+/m0/s1
InChIKeyQNTOQWZYVKFGMR-ULQWKZLWSA-N
MW428.49 g/mol
LogP-0.82
Rot. Bonds11

About (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 10598628) has the molecular formula C19H32N4O7 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID10598628
Molecular FormulaC19H32N4O7
Molecular Weight428.49 g/mol
Exact Mass428.23
IUPAC Name(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1CCCC[C@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C19H32N4O7/c1-10(18(28)23-14(17(20)27)8-9-16(25)26)21-19(29)11(2)30-15-7-5-4-6-13(15)22-12(3)24/h10-11,13-15H,4-9H2,1-3H3,(H2,20,27)(H,21,29)(H,22,24)(H,23,28)(H,25,26)/t10-,11-,13+,14+,15+/m0/s1
InChIKeyQNTOQWZYVKFGMR-ULQWKZLWSA-N
XLogP-0.82
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
CID 18653105
[(4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-3,6-dihydroxy-5-methyloxan-2-yl]methylazanium
CID 162026292
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(4R)-5-amino-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropoxycarbonylamino)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 162781736
(4R)-4-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10940879
(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177470335
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 24886249
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 177097617
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 14393134
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid (CID 10598628) is (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H]1CCCC[C@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is QNTOQWZYVKFGMR-ULQWKZLWSA-N. The full InChI is InChI=1S/C19H32N4O7/c1-10(18(28)23-14(17(20)27)8-9-16(25)26)21-19(29)11(2)30-15-7-5-4-6-13(15)22-12(3)24/h10-11,13-15H,4-9H2,1-3H3,(H2,20,27)(H,21,29)(H,22,24)(H,23,28)(H,25,26)/t10-,11-,13+,14+,15+/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 428.49 g/mol, XLogP of -0.82, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-[[(2S)-2-[(1R,2R)-2-acetamidocyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 10598628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).