(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide

C35H46N6O6S — CID 162533582

IUPAC(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C35H46N6O6S/c1-20(2)16-27(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1
InChIKeyCALSXGHSUKIJHM-QJUVTUJLSA-N
MW678.86 g/mol
LogP3.31
Rot. Bonds16

About (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide (PubChem CID 162533582) has the molecular formula C35H46N6O6S and a molecular weight of 678.86 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
PubChem CID162533582
Molecular FormulaC35H46N6O6S
Molecular Weight678.86 g/mol
Exact Mass678.32
IUPAC Name(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C35H46N6O6S/c1-20(2)16-27(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1
InChIKeyCALSXGHSUKIJHM-QJUVTUJLSA-N
XLogP3.31
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.86
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide (CID 162533582) is (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is CALSXGHSUKIJHM-QJUVTUJLSA-N. The full InChI is InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 678.86 g/mol, XLogP of 3.31, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 162533582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).