(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride

C34H50ClN5O6S — CID 24822241

IUPAC(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
InChIInChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22-,24+,25+,27+,29-;/m0./s1
InChIKeyVXVCNGLFCLLRFQ-FNFKVEQYSA-N
MW692.32 g/mol
LogP4.36
Rot. Bonds17

About (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride

(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride (PubChem CID 24822241) has the molecular formula C34H50ClN5O6S and a molecular weight of 692.32 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride
PubChem CID24822241
Molecular FormulaC34H50ClN5O6S
Molecular Weight692.32 g/mol
Exact Mass691.32
IUPAC Name(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
InChIInChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22-,24+,25+,27+,29-;/m0./s1
InChIKeyVXVCNGLFCLLRFQ-FNFKVEQYSA-N
XLogP4.36
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.32
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride?
The IUPAC name of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride (CID 24822241) is (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride?
The canonical SMILES for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl.
What is the InChIKey of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride?
The InChIKey is VXVCNGLFCLLRFQ-FNFKVEQYSA-N. The full InChI is InChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22-,24+,25+,27+,29-;/m0./s1.
What are the key properties of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride?
(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride has a molecular weight of 692.32 g/mol, XLogP of 4.36, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;hydrochloride is sourced from PubChem (CID 24822241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).