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]-5-propan-2-yloxy-1H-indole-2-carboxamide

C32H37N5O5S — CID 162533604

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]-5-propan-2-yloxy-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OC(C)C)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C32H37N5O5S/c1-17(2)13-25(36-31(41)26-16-20-14-21(42-18(3)4)9-10-22(20)34-26)30(40)35-24(15-19-11-12-33-29(19)39)28(38)32-37-23-7-5-6-8-27(23)43-32/h5-10,14,16-19,24-25,34H,11-13,15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t19-,24-,25-/m0/s1
InChIKeyIJSWQSRCOJGVJX-LQGLAIQGSA-N
MW603.75 g/mol
LogP4.60
Rot. Bonds12

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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-1H-indole-2-carboxamide (PubChem CID 162533604) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-1H-indole-2-carboxamide
PubChem CID162533604
Molecular FormulaC32H37N5O5S
Molecular Weight603.75 g/mol
Exact Mass603.25
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]-5-propan-2-yloxy-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OC(C)C)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C32H37N5O5S/c1-17(2)13-25(36-31(41)26-16-20-14-21(42-18(3)4)9-10-22(20)34-26)30(40)35-24(15-19-11-12-33-29(19)39)28(38)32-37-23-7-5-6-8-27(23)43-32/h5-10,14,16-19,24-25,34H,11-13,15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t19-,24-,25-/m0/s1
InChIKeyIJSWQSRCOJGVJX-LQGLAIQGSA-N
XLogP4.60
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.60
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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-1H-indole-2-carboxamide (CID 162533604) 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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2cc(OC(C)C)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
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]-5-propan-2-yloxy-1H-indole-2-carboxamide?
The InChIKey is IJSWQSRCOJGVJX-LQGLAIQGSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-17(2)13-25(36-31(41)26-16-20-14-21(42-18(3)4)9-10-22(20)34-26)30(40)35-24(15-19-11-12-33-29(19)39)28(38)32-37-23-7-5-6-8-27(23)43-32/h5-10,14,16-19,24-25,34H,11-13,15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t19-,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]-5-propan-2-yloxy-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]-5-propan-2-yloxy-1H-indole-2-carboxamide has a molecular weight of 603.75 g/mol, XLogP of 4.60, 12 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]-5-propan-2-yloxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162533604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).