(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid

C25H41N5O10 — CID 11599475

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H41N5O10/c1-5-13(4)20(30-21(35)14-7-6-8-26-14)24(38)28-15(9-12(2)3)22(36)27-16(10-18(31)32)23(37)29-17(25(39)40)11-19(33)34/h12-17,20,26H,5-11H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,30,35)(H,31,32)(H,33,34)(H,39,40)/t13-,14-,15-,16-,17-,20-/m0/s1
InChIKeyBJPHXRGSUHNLQS-QXKNQTRRSA-N
MW571.63 g/mol
LogP-1.20
Rot. Bonds17

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 11599475) has the molecular formula C25H41N5O10 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID11599475
Molecular FormulaC25H41N5O10
Molecular Weight571.63 g/mol
Exact Mass571.29
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H41N5O10/c1-5-13(4)20(30-21(35)14-7-6-8-26-14)24(38)28-15(9-12(2)3)22(36)27-16(10-18(31)32)23(37)29-17(25(39)40)11-19(33)34/h12-17,20,26H,5-11H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,30,35)(H,31,32)(H,33,34)(H,39,40)/t13-,14-,15-,16-,17-,20-/m0/s1
InChIKeyBJPHXRGSUHNLQS-QXKNQTRRSA-N
XLogP-1.20
TPSA240.33 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 5-1.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 24768825
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175740115
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 69495988
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 71402544
3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 22731639
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 11513719
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 71773156
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid (CID 11599475) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is BJPHXRGSUHNLQS-QXKNQTRRSA-N. The full InChI is InChI=1S/C25H41N5O10/c1-5-13(4)20(30-21(35)14-7-6-8-26-14)24(38)28-15(9-12(2)3)22(36)27-16(10-18(31)32)23(37)29-17(25(39)40)11-19(33)34/h12-17,20,26H,5-11H2,1-4H3,(H,27,36)(H,28,38)(H,29,37)(H,30,35)(H,31,32)(H,33,34)(H,39,40)/t13-,14-,15-,16-,17-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 571.63 g/mol, XLogP of -1.20, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 11599475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).