(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

C39H43N9O9S — CID 71720697

IUPAC(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)[nH]n1)C(=O)O
InChIInChI=1S/C39H43N9O9S/c1-5-19(2)31(38(56)57)45-36(54)28(17-30(49)50)44-35(53)27(15-23-18-40-25-14-10-9-13-24(23)25)43-33(51)21(4)41-37(55)29-16-26(47-48-29)32-20(3)42-39(58-32)46-34(52)22-11-7-6-8-12-22/h6-14,16,18-19,21,27-28,31,40H,5,15,17H2,1-4H3,(H,41,55)(H,43,51)(H,44,53)(H,45,54)(H,47,48)(H,49,50)(H,56,57)(H,42,46,52)/t19-,21-,27-,28+,31-/m0/s1
InChIKeyUYWDJZOARTZSAE-SCVYSYFFSA-N
MW813.89 g/mol
LogP3.00
Rot. Bonds18

About (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 71720697) has the molecular formula C39H43N9O9S and a molecular weight of 813.89 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID71720697
Molecular FormulaC39H43N9O9S
Molecular Weight813.89 g/mol
Exact Mass813.29
IUPAC Name(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)[nH]n1)C(=O)O
InChIInChI=1S/C39H43N9O9S/c1-5-19(2)31(38(56)57)45-36(54)28(17-30(49)50)44-35(53)27(15-23-18-40-25-14-10-9-13-24(23)25)43-33(51)21(4)41-37(55)29-16-26(47-48-29)32-20(3)42-39(58-32)46-34(52)22-11-7-6-8-12-22/h6-14,16,18-19,21,27-28,31,40H,5,15,17H2,1-4H3,(H,41,55)(H,43,51)(H,44,53)(H,45,54)(H,47,48)(H,49,50)(H,56,57)(H,42,46,52)/t19-,21-,27-,28+,31-/m0/s1
InChIKeyUYWDJZOARTZSAE-SCVYSYFFSA-N
XLogP3.00
TPSA277.46 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.89
LogP ≤ 53.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 71720697) is (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)[nH]n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is UYWDJZOARTZSAE-SCVYSYFFSA-N. The full InChI is InChI=1S/C39H43N9O9S/c1-5-19(2)31(38(56)57)45-36(54)28(17-30(49)50)44-35(53)27(15-23-18-40-25-14-10-9-13-24(23)25)43-33(51)21(4)41-37(55)29-16-26(47-48-29)32-20(3)42-39(58-32)46-34(52)22-11-7-6-8-12-22/h6-14,16,18-19,21,27-28,31,40H,5,15,17H2,1-4H3,(H,41,55)(H,43,51)(H,44,53)(H,45,54)(H,47,48)(H,49,50)(H,56,57)(H,42,46,52)/t19-,21-,27-,28+,31-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 813.89 g/mol, XLogP of 3.00, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 71720697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).