(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C38H51N5O6S — CID 44560468

IUPAC(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1
InChIInChI=1S/C38H51N5O6S/c1-37(2,3)30(42-33(46)28(25-14-10-7-11-15-25)41-32(45)26-18-19-26)34(47)40-27(20-23-12-8-6-9-13-23)29(44)36(49)43-22-50-38(4,5)31(43)35(48)39-21-24-16-17-24/h6-15,24,26-31,44H,16-22H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t27-,28-,29-,30+,31+/m0/s1
InChIKeyCGPVPADHXXIKON-DYFQPDDQSA-N
MW705.92 g/mol
LogP3.08
Rot. Bonds14

About (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 44560468) has the molecular formula C38H51N5O6S and a molecular weight of 705.92 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID44560468
Molecular FormulaC38H51N5O6S
Molecular Weight705.92 g/mol
Exact Mass705.36
IUPAC Name(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1
InChIInChI=1S/C38H51N5O6S/c1-37(2,3)30(42-33(46)28(25-14-10-7-11-15-25)41-32(45)26-18-19-26)34(47)40-27(20-23-12-8-6-9-13-23)29(44)36(49)43-22-50-38(4,5)31(43)35(48)39-21-24-16-17-24/h6-15,24,26-31,44H,16-22H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t27-,28-,29-,30+,31+/m0/s1
InChIKeyCGPVPADHXXIKON-DYFQPDDQSA-N
XLogP3.08
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.92
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 44560468) is (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is CGPVPADHXXIKON-DYFQPDDQSA-N. The full InChI is InChI=1S/C38H51N5O6S/c1-37(2,3)30(42-33(46)28(25-14-10-7-11-15-25)41-32(45)26-18-19-26)34(47)40-27(20-23-12-8-6-9-13-23)29(44)36(49)43-22-50-38(4,5)31(43)35(48)39-21-24-16-17-24/h6-15,24,26-31,44H,16-22H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t27-,28-,29-,30+,31+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 705.92 g/mol, XLogP of 3.08, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(cyclopropylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 44560468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).