(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid

C28H43N5O7 — CID 160709596

IUPAC(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
SMILESCC(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C28H43N5O7/c1-18(34)15-21(16-19-7-3-2-4-8-19)27(38)32-22(9-5-13-29)24(35)17-20(11-12-25(31)36)26(37)33-23(28(39)40)10-6-14-30/h2-4,7-8,20-23H,5-6,9-17,29-30H2,1H3,(H2,31,36)(H,32,38)(H,33,37)(H,39,40)/t20?,21-,22+,23+/m1/s1
InChIKeyQFFRRPDYLFBQNQ-WAPNKYRCSA-N
MW561.68 g/mol
LogP0.20
Rot. Bonds21

About (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid (PubChem CID 160709596) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
PubChem CID160709596
Molecular FormulaC28H43N5O7
Molecular Weight561.68 g/mol
Exact Mass561.32
IUPAC Name(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
SMILESCC(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C28H43N5O7/c1-18(34)15-21(16-19-7-3-2-4-8-19)27(38)32-22(9-5-13-29)24(35)17-20(11-12-25(31)36)26(37)33-23(28(39)40)10-6-14-30/h2-4,7-8,20-23H,5-6,9-17,29-30H2,1H3,(H2,31,36)(H,32,38)(H,33,37)(H,39,40)/t20?,21-,22+,23+/m1/s1
InChIKeyQFFRRPDYLFBQNQ-WAPNKYRCSA-N
XLogP0.20
TPSA224.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
5-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22656733
5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 18307676
5-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18481421
6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18482086
(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 118410546
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22654706
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18749754
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18299669
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid (CID 160709596) is (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid is CC(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid?
The InChIKey is QFFRRPDYLFBQNQ-WAPNKYRCSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-18(34)15-21(16-19-7-3-2-4-8-19)27(38)32-22(9-5-13-29)24(35)17-20(11-12-25(31)36)26(37)33-23(28(39)40)10-6-14-30/h2-4,7-8,20-23H,5-6,9-17,29-30H2,1H3,(H2,31,36)(H,32,38)(H,33,37)(H,39,40)/t20?,21-,22+,23+/m1/s1.
What are the key properties of (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid has a molecular weight of 561.68 g/mol, XLogP of 0.20, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid is sourced from PubChem (CID 160709596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).