N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide

C33H39N5O5S — CID 72708379

IUPACN-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
SMILESCC(C)COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIInChI=1S/C33H39N5O5S/c1-18(2)14-25(37-32(42)26-16-21-22(35-26)9-7-10-27(21)43-17-19(3)4)31(41)36-24(15-20-12-13-34-30(20)40)29(39)33-38-23-8-5-6-11-28(23)44-33/h5-11,16,18-20,24-25,35H,12-15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,24-,25-/m0/s1
InChIKeyNTHJYOHUJPHCJD-OPXMRZJTSA-N
MW617.77 g/mol
LogP4.85
Rot. Bonds13

About N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide (PubChem CID 72708379) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
PubChem CID72708379
Molecular FormulaC33H39N5O5S
Molecular Weight617.77 g/mol
Exact Mass617.27
IUPAC NameN-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
SMILESCC(C)COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIInChI=1S/C33H39N5O5S/c1-18(2)14-25(37-32(42)26-16-21-22(35-26)9-7-10-27(21)43-17-19(3)4)31(41)36-24(15-20-12-13-34-30(20)40)29(39)33-38-23-8-5-6-11-28(23)44-33/h5-11,16,18-20,24-25,35H,12-15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,24-,25-/m0/s1
InChIKeyNTHJYOHUJPHCJD-OPXMRZJTSA-N
XLogP4.85
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide (CID 72708379) is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide is CC(C)COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide?
The InChIKey is NTHJYOHUJPHCJD-OPXMRZJTSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-18(2)14-25(37-32(42)26-16-21-22(35-26)9-7-10-27(21)43-17-19(3)4)31(41)36-24(15-20-12-13-34-30(20)40)29(39)33-38-23-8-5-6-11-28(23)44-33/h5-11,16,18-20,24-25,35H,12-15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide?
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 72708379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).