(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C31H47N13O11 — CID 10169481

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C31H47N13O11/c1-15(2)26(31(54)55)44-25(49)11-38-29(52)21(6-17-8-35-14-40-17)43-30(53)19(3-4-22(33)46)41-23(47)10-37-28(51)20(5-16-7-34-13-39-16)42-24(48)9-36-27(50)18(32)12-45/h7-8,13-15,18-21,26,45H,3-6,9-12,32H2,1-2H3,(H2,33,46)(H,34,39)(H,35,40)(H,36,50)(H,37,51)(H,38,52)(H,41,47)(H,42,48)(H,43,53)(H,44,49)(H,54,55)/t18-,19-,20-,21-,26-/m0/s1
InChIKeyCOMGJOFTZORJTM-OMBBDDRHSA-N
MW777.80 g/mol
LogP-6.47
Rot. Bonds24

About (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 10169481) has the molecular formula C31H47N13O11 and a molecular weight of 777.80 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID10169481
Molecular FormulaC31H47N13O11
Molecular Weight777.80 g/mol
Exact Mass777.35
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C31H47N13O11/c1-15(2)26(31(54)55)44-25(49)11-38-29(52)21(6-17-8-35-14-40-17)43-30(53)19(3-4-22(33)46)41-23(47)10-37-28(51)20(5-16-7-34-13-39-16)42-24(48)9-36-27(50)18(32)12-45/h7-8,13-15,18-21,26,45H,3-6,9-12,32H2,1-2H3,(H2,33,46)(H,34,39)(H,35,40)(H,36,50)(H,37,51)(H,38,52)(H,41,47)(H,42,48)(H,43,53)(H,44,49)(H,54,55)/t18-,19-,20-,21-,26-/m0/s1
InChIKeyCOMGJOFTZORJTM-OMBBDDRHSA-N
XLogP-6.47
TPSA387.70 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 5-6.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18480113
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18495345
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480103
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18249476
2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223907
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 10191562
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71698477
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 56646846
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 10312856
2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71520094
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71520061
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 11513552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 10169481) is (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is COMGJOFTZORJTM-OMBBDDRHSA-N. The full InChI is InChI=1S/C31H47N13O11/c1-15(2)26(31(54)55)44-25(49)11-38-29(52)21(6-17-8-35-14-40-17)43-30(53)19(3-4-22(33)46)41-23(47)10-37-28(51)20(5-16-7-34-13-39-16)42-24(48)9-36-27(50)18(32)12-45/h7-8,13-15,18-21,26,45H,3-6,9-12,32H2,1-2H3,(H2,33,46)(H,34,39)(H,35,40)(H,36,50)(H,37,51)(H,38,52)(H,41,47)(H,42,48)(H,43,53)(H,44,49)(H,54,55)/t18-,19-,20-,21-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 777.80 g/mol, XLogP of -6.47, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10169481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).