(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid

C26H38N4O8 — CID 70141954

IUPAC(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H38N4O8/c27-21(31)15-13-19(25(35)36)29-23(33)11-5-2-6-17-28-22(32)16-14-20(26(37)38)30-24(34)12-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20-/m0/s1
InChIKeyODWIWICSHRYYDD-PMACEKPBSA-N
MW534.61 g/mol
LogP0.87
Rot. Bonds20

About (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid (PubChem CID 70141954) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
PubChem CID70141954
Molecular FormulaC26H38N4O8
Molecular Weight534.61 g/mol
Exact Mass534.27
IUPAC Name(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H38N4O8/c27-21(31)15-13-19(25(35)36)29-23(33)11-5-2-6-17-28-22(32)16-14-20(26(37)38)30-24(34)12-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20-/m0/s1
InChIKeyODWIWICSHRYYDD-PMACEKPBSA-N
XLogP0.87
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 50.87
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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Related Compounds

5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
6-[(2-aminooxyacetyl)amino]-2-(4-phenylbutanoylamino)hexanamide
CID 175919267
CID 68604008
CID 68604008
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 152763426

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid (CID 70141954) is (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid?
The InChIKey is ODWIWICSHRYYDD-PMACEKPBSA-N. The full InChI is InChI=1S/C26H38N4O8/c27-21(31)15-13-19(25(35)36)29-23(33)11-5-2-6-17-28-22(32)16-14-20(26(37)38)30-24(34)12-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H2,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid has a molecular weight of 534.61 g/mol, XLogP of 0.87, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 70141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).