(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid

C26H43N5O6 — CID 59187303

IUPAC(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C26H43N5O6/c1-19(2)14-17-28-23(32)21(30-25(35)31-22(24(33)34)13-6-8-15-27)12-7-9-16-29-26(36)37-18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22H,6-9,12-18,27H2,1-2H3,(H,28,32)(H,29,36)(H,33,34)(H2,30,31,35)/t21-,22+/m1/s1
InChIKeyCHTDAZARBWINCK-YADHBBJMSA-N
MW521.66 g/mol
LogP2.50
Rot. Bonds18

About (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187303) has the molecular formula C26H43N5O6 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
PubChem CID59187303
Molecular FormulaC26H43N5O6
Molecular Weight521.66 g/mol
Exact Mass521.32
IUPAC Name(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C26H43N5O6/c1-19(2)14-17-28-23(32)21(30-25(35)31-22(24(33)34)13-6-8-15-27)12-7-9-16-29-26(36)37-18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22H,6-9,12-18,27H2,1-2H3,(H,28,32)(H,29,36)(H,33,34)(H2,30,31,35)/t21-,22+/m1/s1
InChIKeyCHTDAZARBWINCK-YADHBBJMSA-N
XLogP2.50
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 59187303) is (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is CHTDAZARBWINCK-YADHBBJMSA-N. The full InChI is InChI=1S/C26H43N5O6/c1-19(2)14-17-28-23(32)21(30-25(35)31-22(24(33)34)13-6-8-15-27)12-7-9-16-29-26(36)37-18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22H,6-9,12-18,27H2,1-2H3,(H,28,32)(H,29,36)(H,33,34)(H2,30,31,35)/t21-,22+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 521.66 g/mol, XLogP of 2.50, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-1-(3-methylbutylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).