(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide

C26H37N5O4 — CID 59265060

IUPAC(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
SMILESCOCc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N)cc1
InChIInChI=1S/C26H37N5O4/c1-18(28)24(32)31-23(16-19-8-4-3-5-9-19)26(34)30-22(10-6-7-15-27)25(33)29-21-13-11-20(12-14-21)17-35-2/h3-5,8-9,11-14,18,22-23H,6-7,10,15-17,27-28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,22-,23+/m1/s1
InChIKeyNICMEMNDVIBTBU-YSZBQJHXSA-N
MW483.61 g/mol
LogP1.46
Rot. Bonds14

About (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide

(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide (PubChem CID 59265060) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
PubChem CID59265060
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
SMILESCOCc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N)cc1
InChIInChI=1S/C26H37N5O4/c1-18(28)24(32)31-23(16-19-8-4-3-5-9-19)26(34)30-22(10-6-7-15-27)25(33)29-21-13-11-20(12-14-21)17-35-2/h3-5,8-9,11-14,18,22-23H,6-7,10,15-17,27-28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,22-,23+/m1/s1
InChIKeyNICMEMNDVIBTBU-YSZBQJHXSA-N
XLogP1.46
TPSA148.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167691462
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide?
The IUPAC name of (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide (CID 59265060) is (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide.
What is the SMILES notation for (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide?
The canonical SMILES for (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide is COCc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N)cc1.
What is the InChIKey of (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide?
The InChIKey is NICMEMNDVIBTBU-YSZBQJHXSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-18(28)24(32)31-23(16-19-8-4-3-5-9-19)26(34)30-22(10-6-7-15-27)25(33)29-21-13-11-20(12-14-21)17-35-2/h3-5,8-9,11-14,18,22-23H,6-7,10,15-17,27-28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,22-,23+/m1/s1.
What are the key properties of (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide?
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide has a molecular weight of 483.61 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide is sourced from PubChem (CID 59265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).