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-hydroxy-1H-indole-2-carboxamide

C29H31N5O5S — CID 72708328

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-hydroxy-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H31N5O5S/c1-15(2)11-22(33-28(39)23-14-17-12-18(35)7-8-19(17)31-23)27(38)32-21(13-16-9-10-30-26(16)37)25(36)29-34-20-5-3-4-6-24(20)40-29/h3-8,12,14-16,21-22,31,35H,9-11,13H2,1-2H3,(H,30,37)(H,32,38)(H,33,39)/t16-,21-,22-/m0/s1
InChIKeyKRKZTFZXGIMFRZ-SSKFGXFMSA-N
MW561.66 g/mol
LogP3.52
Rot. Bonds10

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-hydroxy-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-hydroxy-1H-indole-2-carboxamide (PubChem CID 72708328) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 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-hydroxy-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-hydroxy-1H-indole-2-carboxamide
PubChem CID72708328
Molecular FormulaC29H31N5O5S
Molecular Weight561.66 g/mol
Exact Mass561.20
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-hydroxy-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H31N5O5S/c1-15(2)11-22(33-28(39)23-14-17-12-18(35)7-8-19(17)31-23)27(38)32-21(13-16-9-10-30-26(16)37)25(36)29-34-20-5-3-4-6-24(20)40-29/h3-8,12,14-16,21-22,31,35H,9-11,13H2,1-2H3,(H,30,37)(H,32,38)(H,33,39)/t16-,21-,22-/m0/s1
InChIKeyKRKZTFZXGIMFRZ-SSKFGXFMSA-N
XLogP3.52
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.52
H-Bond Donors ≤ 55
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-hydroxy-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-hydroxy-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-hydroxy-1H-indole-2-carboxamide (CID 72708328) 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-hydroxy-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-hydroxy-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-hydroxy-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2cc(O)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-hydroxy-1H-indole-2-carboxamide?
The InChIKey is KRKZTFZXGIMFRZ-SSKFGXFMSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-15(2)11-22(33-28(39)23-14-17-12-18(35)7-8-19(17)31-23)27(38)32-21(13-16-9-10-30-26(16)37)25(36)29-34-20-5-3-4-6-24(20)40-29/h3-8,12,14-16,21-22,31,35H,9-11,13H2,1-2H3,(H,30,37)(H,32,38)(H,33,39)/t16-,21-,22-/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-hydroxy-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-hydroxy-1H-indole-2-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.52, 10 rotatable bonds, 5 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-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 72708328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).