(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C25H45N9O10 — CID 3082794

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C25H45N9O10/c26-9-3-1-5-13(28)21(39)33-16(11-19(30)36)23(41)31-14(7-8-18(29)35)22(40)34-17(12-20(37)38)24(42)32-15(25(43)44)6-2-4-10-27/h13-17H,1-12,26-28H2,(H2,29,35)(H2,30,36)(H,31,41)(H,32,42)(H,33,39)(H,34,40)(H,37,38)(H,43,44)/t13-,14-,15-,16-,17-/m0/s1
InChIKeySJCPCCWQGITHJP-WOYTXXSLSA-N
MW631.69 g/mol
LogP-4.79
Rot. Bonds24

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 3082794) has the molecular formula C25H45N9O10 and a molecular weight of 631.69 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
PubChem CID3082794
Molecular FormulaC25H45N9O10
Molecular Weight631.69 g/mol
Exact Mass631.33
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C25H45N9O10/c26-9-3-1-5-13(28)21(39)33-16(11-19(30)36)23(41)31-14(7-8-18(29)35)22(40)34-17(12-20(37)38)24(42)32-15(25(43)44)6-2-4-10-27/h13-17H,1-12,26-28H2,(H2,29,35)(H2,30,36)(H,31,41)(H,32,42)(H,33,39)(H,34,40)(H,37,38)(H,43,44)/t13-,14-,15-,16-,17-/m0/s1
InChIKeySJCPCCWQGITHJP-WOYTXXSLSA-N
XLogP-4.79
TPSA355.24 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 5-4.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18304730
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18304732
4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18478187
4-amino-5-[[6-amino-1-[[5-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697112
6-amino-2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18263363
6-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 22654524
4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18479383
4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265061
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
CID 18222363
3-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18304762
4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303636

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 3082794) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The InChIKey is SJCPCCWQGITHJP-WOYTXXSLSA-N. The full InChI is InChI=1S/C25H45N9O10/c26-9-3-1-5-13(28)21(39)33-16(11-19(30)36)23(41)31-14(7-8-18(29)35)22(40)34-17(12-20(37)38)24(42)32-15(25(43)44)6-2-4-10-27/h13-17H,1-12,26-28H2,(H2,29,35)(H2,30,36)(H,31,41)(H,32,42)(H,33,39)(H,34,40)(H,37,38)(H,43,44)/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 631.69 g/mol, XLogP of -4.79, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 3082794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).