(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid

C26H40N2O6 — CID 54473396

IUPAC(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
SMILESNCCCCCCCC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C26H40N2O6/c27-16-8-4-2-1-3-5-9-20(23(30)31)18-26(14-6-7-15-26)25(34)28-22(24(32)33)17-19-10-12-21(29)13-11-19/h10-13,20,22,29H,1-9,14-18,27H2,(H,28,34)(H,30,31)(H,32,33)/t20-,22+/m1/s1
InChIKeyXJVXVOBAAJBFJX-IRLDBZIGSA-N
MW476.61 g/mol
LogP3.84
Rot. Bonds16

About (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid

(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid (PubChem CID 54473396) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid.

Molecular Properties

Compound Name(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
PubChem CID54473396
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid
SMILESNCCCCCCCC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C26H40N2O6/c27-16-8-4-2-1-3-5-9-20(23(30)31)18-26(14-6-7-15-26)25(34)28-22(24(32)33)17-19-10-12-21(29)13-11-19/h10-13,20,22,29H,1-9,14-18,27H2,(H,28,34)(H,30,31)(H,32,33)/t20-,22+/m1/s1
InChIKeyXJVXVOBAAJBFJX-IRLDBZIGSA-N
XLogP3.84
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 6324648
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
(2S)-6-amino-2-[2-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]hydrazinyl]hexanoic acid
CID 175949178
(2S)-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]-3-[[(2S)-2-(methanesulfonamido)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 86756336
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
CID 70049482
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18259112
4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303877
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456573
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456604

Frequently Asked Questions

What is the IUPAC name of (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid?
The IUPAC name of (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid (CID 54473396) is (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid.
What is the SMILES notation for (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid?
The canonical SMILES for (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid is NCCCCCCCC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid?
The InChIKey is XJVXVOBAAJBFJX-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H40N2O6/c27-16-8-4-2-1-3-5-9-20(23(30)31)18-26(14-6-7-15-26)25(34)28-22(24(32)33)17-19-10-12-21(29)13-11-19/h10-13,20,22,29H,1-9,14-18,27H2,(H,28,34)(H,30,31)(H,32,33)/t20-,22+/m1/s1.
What are the key properties of (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid?
(2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid has a molecular weight of 476.61 g/mol, XLogP of 3.84, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-amino-2-[[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclopentyl]methyl]decanoic acid is sourced from PubChem (CID 54473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).