(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid

C34H38N8O7S — CID 71145538

IUPAC(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)[C@@H]5CCCN5C(=O)O)cc4s3)cc2)[nH]1)C(C)C
InChIInChI=1S/C34H38N8O7S/c1-18(2)27(39-33(46)49-3)31(44)41-14-4-6-24(41)28-35-17-23(37-28)19-8-10-20(11-9-19)30-38-22-13-12-21(16-26(22)50-30)36-32(45)40-29(43)25-7-5-15-42(25)34(47)48/h8-13,16-18,24-25,27H,4-7,14-15H2,1-3H3,(H,35,37)(H,39,46)(H,47,48)(H2,36,40,43,45)/t24-,25-,27-/m0/s1
InChIKeyOYXNZCKIRBBDNP-KLJDGLGGSA-N
MW702.79 g/mol
LogP5.19
Rot. Bonds8

About (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 71145538) has the molecular formula C34H38N8O7S and a molecular weight of 702.79 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID71145538
Molecular FormulaC34H38N8O7S
Molecular Weight702.79 g/mol
Exact Mass702.26
IUPAC Name(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)[C@@H]5CCCN5C(=O)O)cc4s3)cc2)[nH]1)C(C)C
InChIInChI=1S/C34H38N8O7S/c1-18(2)27(39-33(46)49-3)31(44)41-14-4-6-24(41)28-35-17-23(37-28)19-8-10-20(11-9-19)30-38-22-13-12-21(16-26(22)50-30)36-32(45)40-29(43)25-7-5-15-42(25)34(47)48/h8-13,16-18,24-25,27H,4-7,14-15H2,1-3H3,(H,35,37)(H,39,46)(H,47,48)(H2,36,40,43,45)/t24-,25-,27-/m0/s1
InChIKeyOYXNZCKIRBBDNP-KLJDGLGGSA-N
XLogP5.19
TPSA198.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 71145538) is (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)[C@@H]5CCCN5C(=O)O)cc4s3)cc2)[nH]1)C(C)C.
What is the InChIKey of (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OYXNZCKIRBBDNP-KLJDGLGGSA-N. The full InChI is InChI=1S/C34H38N8O7S/c1-18(2)27(39-33(46)49-3)31(44)41-14-4-6-24(41)28-35-17-23(37-28)19-8-10-20(11-9-19)30-38-22-13-12-21(16-26(22)50-30)36-32(45)40-29(43)25-7-5-15-42(25)34(47)48/h8-13,16-18,24-25,27H,4-7,14-15H2,1-3H3,(H,35,37)(H,39,46)(H,47,48)(H2,36,40,43,45)/t24-,25-,27-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 702.79 g/mol, XLogP of 5.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71145538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).