(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C20H30N4O5 — CID 22813242

IUPAC(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H30N4O5/c21-11-5-4-8-15(13-25)23-20(29)17(9-10-18(26)27)24-19(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,21-22H2,(H,23,29)(H,24,28)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyXBCHOGHVKMQRGV-ULQDDVLXSA-N
MW406.48 g/mol
LogP-0.28
Rot. Bonds14

About (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22813242) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID22813242
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H30N4O5/c21-11-5-4-8-15(13-25)23-20(29)17(9-10-18(26)27)24-19(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,21-22H2,(H,23,29)(H,24,28)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyXBCHOGHVKMQRGV-ULQDDVLXSA-N
XLogP-0.28
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 86298435
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 123323060
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19952272
(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
CID 155937510
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 25051339
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19952114
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697251
6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22654344

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 22813242) is (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid is NCCCC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XBCHOGHVKMQRGV-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H30N4O5/c21-11-5-4-8-15(13-25)23-20(29)17(9-10-18(26)27)24-19(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12,21-22H2,(H,23,29)(H,24,28)(H,26,27)/t15-,16-,17-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 406.48 g/mol, XLogP of -0.28, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22813242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).