(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C26H46N10O11 — CID 10123089

IUPAC(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C26H46N10O11/c1-13(21(42)36-17(11-20(40)41)24(45)35-16(25(46)47)6-4-10-31-26(29)30)33-23(44)15(5-2-3-9-27)34-18(37)12-32-22(43)14(28)7-8-19(38)39/h13-17H,2-12,27-28H2,1H3,(H,32,43)(H,33,44)(H,34,37)(H,35,45)(H,36,42)(H,38,39)(H,40,41)(H,46,47)(H4,29,30,31)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyCLDFEYYNODRCFA-WOYTXXSLSA-N
MW674.71 g/mol
LogP-5.00
Rot. Bonds24

About (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 10123089) has the molecular formula C26H46N10O11 and a molecular weight of 674.71 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID10123089
Molecular FormulaC26H46N10O11
Molecular Weight674.71 g/mol
Exact Mass674.33
IUPAC Name(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C26H46N10O11/c1-13(21(42)36-17(11-20(40)41)24(45)35-16(25(46)47)6-4-10-31-26(29)30)33-23(44)15(5-2-3-9-27)34-18(37)12-32-22(43)14(28)7-8-19(38)39/h13-17H,2-12,27-28H2,1H3,(H,32,43)(H,33,44)(H,34,37)(H,35,45)(H,36,42)(H,38,39)(H,40,41)(H,46,47)(H4,29,30,31)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyCLDFEYYNODRCFA-WOYTXXSLSA-N
XLogP-5.00
TPSA373.84 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 5-5.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18305146
4-amino-5-[[6-amino-1-[[1-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 19915633
(4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175711226
5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid
CID 88682933
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18302351
2-[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18303503
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18305116
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18305296
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10191619
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 24884787
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18302349
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]butanedioic acid
CID 18244894

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 10123089) is (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is CLDFEYYNODRCFA-WOYTXXSLSA-N. The full InChI is InChI=1S/C26H46N10O11/c1-13(21(42)36-17(11-20(40)41)24(45)35-16(25(46)47)6-4-10-31-26(29)30)33-23(44)15(5-2-3-9-27)34-18(37)12-32-22(43)14(28)7-8-19(38)39/h13-17H,2-12,27-28H2,1H3,(H,32,43)(H,33,44)(H,34,37)(H,35,45)(H,36,42)(H,38,39)(H,40,41)(H,46,47)(H4,29,30,31)/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 674.71 g/mol, XLogP of -5.00, 24 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10123089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).