(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate

C26H29N3O8 — CID 54254071

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O8/c27-16-8-7-13-21(24(32)37-29-22(30)14-15-23(29)31)28(25(33)35-17-19-9-3-1-4-10-19)26(34)36-18-20-11-5-2-6-12-20/h1-6,9-12,14-15,21,30-31H,7-8,13,16-18,27H2/t21-/m0/s1
InChIKeyQYUATSVZNCRJTN-NRFANRHFSA-N
MW511.53 g/mol
LogP3.33
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate (PubChem CID 54254071) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate
PubChem CID54254071
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O8/c27-16-8-7-13-21(24(32)37-29-22(30)14-15-23(29)31)28(25(33)35-17-19-9-3-1-4-10-19)26(34)36-18-20-11-5-2-6-12-20/h1-6,9-12,14-15,21,30-31H,7-8,13,16-18,27H2/t21-/m0/s1
InChIKeyQYUATSVZNCRJTN-NRFANRHFSA-N
XLogP3.33
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate (CID 54254071) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate is NCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate?
The InChIKey is QYUATSVZNCRJTN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O8/c27-16-8-7-13-21(24(32)37-29-22(30)14-15-23(29)31)28(25(33)35-17-19-9-3-1-4-10-19)26(34)36-18-20-11-5-2-6-12-20/h1-6,9-12,14-15,21,30-31H,7-8,13,16-18,27H2/t21-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate has a molecular weight of 511.53 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 54254071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).