(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C21H30N6O8 — CID 171850442

IUPAC(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO
InChIInChI=1S/C21H30N6O8/c22-14(6-7-19(32)33)20(34)24-9-16(29)23-11-18(31)27-15(8-13-4-2-1-3-5-13)21(35)25-10-17(30)26-12-28/h1-5,14-15,28H,6-12,22H2,(H,23,29)(H,24,34)(H,25,35)(H,26,30)(H,27,31)(H,32,33)/t14-,15-/m0/s1
InChIKeyKBEHNSFFYJBDGI-GJZGRUSLSA-N
MW494.51 g/mol
LogP-3.68
Rot. Bonds15

About (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 171850442) has the molecular formula C21H30N6O8 and a molecular weight of 494.51 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID171850442
Molecular FormulaC21H30N6O8
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO
InChIInChI=1S/C21H30N6O8/c22-14(6-7-19(32)33)20(34)24-9-16(29)23-11-18(31)27-15(8-13-4-2-1-3-5-13)21(35)25-10-17(30)26-12-28/h1-5,14-15,28H,6-12,22H2,(H,23,29)(H,24,34)(H,25,35)(H,26,30)(H,27,31)(H,32,33)/t14-,15-/m0/s1
InChIKeyKBEHNSFFYJBDGI-GJZGRUSLSA-N
XLogP-3.68
TPSA229.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 5-3.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697921
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
CID 178064914
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 11422778

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 171850442) is (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCO.
What is the InChIKey of (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is KBEHNSFFYJBDGI-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H30N6O8/c22-14(6-7-19(32)33)20(34)24-9-16(29)23-11-18(31)27-15(8-13-4-2-1-3-5-13)21(35)25-10-17(30)26-12-28/h1-5,14-15,28H,6-12,22H2,(H,23,29)(H,24,34)(H,25,35)(H,26,30)(H,27,31)(H,32,33)/t14-,15-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 494.51 g/mol, XLogP of -3.68, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171850442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).