(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid

C33H53N5O9S — CID 138644171

IUPAC(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](CCc1nc(C(=O)NCC[C@@H](C)C(=O)O)cs1)COC(C)=O
InChIInChI=1S/C33H53N5O9S/c1-7-11-28(40)47-20-38(32(43)29(21(3)8-2)36-31(42)26-12-9-10-17-37(26)6)24(18-46-23(5)39)13-14-27-35-25(19-48-27)30(41)34-16-15-22(4)33(44)45/h19,21-22,24,26,29H,7-18,20H2,1-6H3,(H,34,41)(H,36,42)(H,44,45)/t21?,22-,24+,26+,29-/m1/s1
InChIKeyJQMACMKPGYTENN-OFZPGWPLSA-N
MW695.88 g/mol
LogP2.99
Rot. Bonds20

About (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid

(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 138644171) has the molecular formula C33H53N5O9S and a molecular weight of 695.88 g/mol. Its IUPAC name is (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
PubChem CID138644171
Molecular FormulaC33H53N5O9S
Molecular Weight695.88 g/mol
Exact Mass695.36
IUPAC Name(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](CCc1nc(C(=O)NCC[C@@H](C)C(=O)O)cs1)COC(C)=O
InChIInChI=1S/C33H53N5O9S/c1-7-11-28(40)47-20-38(32(43)29(21(3)8-2)36-31(42)26-12-9-10-17-37(26)6)24(18-46-23(5)39)13-14-27-35-25(19-48-27)30(41)34-16-15-22(4)33(44)45/h19,21-22,24,26,29H,7-18,20H2,1-6H3,(H,34,41)(H,36,42)(H,44,45)/t21?,22-,24+,26+,29-/m1/s1
InChIKeyJQMACMKPGYTENN-OFZPGWPLSA-N
XLogP2.99
TPSA184.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid (CID 138644171) is (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid is CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](CCc1nc(C(=O)NCC[C@@H](C)C(=O)O)cs1)COC(C)=O.
What is the InChIKey of (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is JQMACMKPGYTENN-OFZPGWPLSA-N. The full InChI is InChI=1S/C33H53N5O9S/c1-7-11-28(40)47-20-38(32(43)29(21(3)8-2)36-31(42)26-12-9-10-17-37(26)6)24(18-46-23(5)39)13-14-27-35-25(19-48-27)30(41)34-16-15-22(4)33(44)45/h19,21-22,24,26,29H,7-18,20H2,1-6H3,(H,34,41)(H,36,42)(H,44,45)/t21?,22-,24+,26+,29-/m1/s1.
What are the key properties of (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid?
(2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 695.88 g/mol, XLogP of 2.99, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[2-[(3S)-4-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 138644171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).