(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C38H59N5O6S — CID 137407059

IUPAC(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C38H59N5O6S/c1-10-25(5)32(41-37(48)38(7)18-15-19-42(38)8)35(45)43(9)30(24(3)4)22-31(49-11-2)34-40-29(23-50-34)33(44)39-28(20-26(6)36(46)47)21-27-16-13-12-14-17-27/h12-14,16-17,23-26,28,30-32H,10-11,15,18-22H2,1-9H3,(H,39,44)(H,41,48)(H,46,47)/t25-,26-,28+,30+,31+,32-,38+/m0/s1
InChIKeyOBTOXGWANVYYRB-TZIRYIQOSA-N
MW713.99 g/mol
LogP5.56
Rot. Bonds19

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 137407059) has the molecular formula C38H59N5O6S and a molecular weight of 713.99 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID137407059
Molecular FormulaC38H59N5O6S
Molecular Weight713.99 g/mol
Exact Mass713.42
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C38H59N5O6S/c1-10-25(5)32(41-37(48)38(7)18-15-19-42(38)8)35(45)43(9)30(24(3)4)22-31(49-11-2)34-40-29(23-50-34)33(44)39-28(20-26(6)36(46)47)21-27-16-13-12-14-17-27/h12-14,16-17,23-26,28,30-32H,10-11,15,18-22H2,1-9H3,(H,39,44)(H,41,48)(H,46,47)/t25-,26-,28+,30+,31+,32-,38+/m0/s1
InChIKeyOBTOXGWANVYYRB-TZIRYIQOSA-N
XLogP5.56
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.99
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 137407059) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is OBTOXGWANVYYRB-TZIRYIQOSA-N. The full InChI is InChI=1S/C38H59N5O6S/c1-10-25(5)32(41-37(48)38(7)18-15-19-42(38)8)35(45)43(9)30(24(3)4)22-31(49-11-2)34-40-29(23-50-34)33(44)39-28(20-26(6)36(46)47)21-27-16-13-12-14-17-27/h12-14,16-17,23-26,28,30-32H,10-11,15,18-22H2,1-9H3,(H,39,44)(H,41,48)(H,46,47)/t25-,26-,28+,30+,31+,32-,38+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 713.99 g/mol, XLogP of 5.56, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 137407059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).