(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C30H52N6O9 — CID 10168315

IUPAC(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C30H52N6O9/c1-7-18(6)25(31)29(44)33-19(10-11-23(37)38)27(42)35-21(14-17(4)5)30(45)36-12-8-9-22(36)28(43)34-20(13-16(2)3)26(41)32-15-24(39)40/h16-22,25H,7-15,31H2,1-6H3,(H,32,41)(H,33,44)(H,34,43)(H,35,42)(H,37,38)(H,39,40)/t18-,19-,20-,21-,22-,25-/m0/s1
InChIKeyUTMRHIXWISMVKQ-GAJBLSCZSA-N
MW640.78 g/mol
LogP-0.04
Rot. Bonds19

About (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10168315) has the molecular formula C30H52N6O9 and a molecular weight of 640.78 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10168315
Molecular FormulaC30H52N6O9
Molecular Weight640.78 g/mol
Exact Mass640.38
IUPAC Name(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C30H52N6O9/c1-7-18(6)25(31)29(44)33-19(10-11-23(37)38)27(42)35-21(14-17(4)5)30(45)36-12-8-9-22(36)28(43)34-20(13-16(2)3)26(41)32-15-24(39)40/h16-22,25H,7-15,31H2,1-6H3,(H,32,41)(H,33,44)(H,34,43)(H,35,42)(H,37,38)(H,39,40)/t18-,19-,20-,21-,22-,25-/m0/s1
InChIKeyUTMRHIXWISMVKQ-GAJBLSCZSA-N
XLogP-0.04
TPSA237.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[1-[2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70441206
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18295508
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293618
2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 57278845
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10010820
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 175752726
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10533399
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 10168315) is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UTMRHIXWISMVKQ-GAJBLSCZSA-N. The full InChI is InChI=1S/C30H52N6O9/c1-7-18(6)25(31)29(44)33-19(10-11-23(37)38)27(42)35-21(14-17(4)5)30(45)36-12-8-9-22(36)28(43)34-20(13-16(2)3)26(41)32-15-24(39)40/h16-22,25H,7-15,31H2,1-6H3,(H,32,41)(H,33,44)(H,34,43)(H,35,42)(H,37,38)(H,39,40)/t18-,19-,20-,21-,22-,25-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 640.78 g/mol, XLogP of -0.04, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10168315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).