(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C27H49N5O6 — CID 102386692

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C27H49N5O6/c1-9-17(8)22(31-23(33)18(13-14(2)3)29-24(34)20(28)15(4)5)25(35)30-21(16(6)7)26(36)32-12-10-11-19(32)27(37)38/h14-22H,9-13,28H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyMLXHQAWOFDADQM-WLNPFYQQSA-N
MW539.72 g/mol
LogP1.25
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102386692) has the molecular formula C27H49N5O6 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID102386692
Molecular FormulaC27H49N5O6
Molecular Weight539.72 g/mol
Exact Mass539.37
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C27H49N5O6/c1-9-17(8)22(31-23(33)18(13-14(2)3)29-24(34)20(28)15(4)5)25(35)30-21(16(6)7)26(36)32-12-10-11-19(32)27(37)38/h14-22H,9-13,28H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyMLXHQAWOFDADQM-WLNPFYQQSA-N
XLogP1.25
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]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

CID 94701
CID 94701
CID 83525
CID 83525
CID 9810532
CID 9810532
CID 80817
CID 80817
CID 9818200
CID 9818200
CID 7019083
CID 7019083
CID 10222526
CID 10222526
CID 435718
CID 435718
CID 444876
CID 444876
CID 146208
CID 146208
CID 189069
CID 189069
CID 444446
CID 444446

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 102386692) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MLXHQAWOFDADQM-WLNPFYQQSA-N. The full InChI is InChI=1S/C27H49N5O6/c1-9-17(8)22(31-23(33)18(13-14(2)3)29-24(34)20(28)15(4)5)25(35)30-21(16(6)7)26(36)32-12-10-11-19(32)27(37)38/h14-22H,9-13,28H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)(H,37,38)/t17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.72 g/mol, XLogP of 1.25, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102386692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).