(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C29H49N7O8 — CID 10438910

IUPAC(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44)/t17-,18-,19-,20-,21-,24-/m0/s1
InChIKeyUEEOOBLMWGHTGQ-WLUSOVMFSA-N
MW623.75 g/mol
LogP-1.39
Rot. Bonds16

About (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10438910) has the molecular formula C29H49N7O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10438910
Molecular FormulaC29H49N7O8
Molecular Weight623.75 g/mol
Exact Mass623.36
IUPAC Name(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44)/t17-,18-,19-,20-,21-,24-/m0/s1
InChIKeyUEEOOBLMWGHTGQ-WLUSOVMFSA-N
XLogP-1.39
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 5-1.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 23090629
(2S)-1-[2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10369929
(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-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
CID 25126477
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 146616257
(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10210421
2-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10416081
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18236701
propyl N-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S,3S)-1-[[1-[[(4S)-4-acetamido-7-amino-2,3,7-trioxoheptyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]carbamate
CID 118474412
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 53262692
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11513547

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10438910) is (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UEEOOBLMWGHTGQ-WLUSOVMFSA-N. The full InChI is InChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44)/t17-,18-,19-,20-,21-,24-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 623.75 g/mol, XLogP of -1.39, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10438910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).