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]-6-methoxy-1H-indole-2-carboxamide

C30H33N5O5S — CID 72708376

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]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)[nH]c2c1
InChIInChI=1S/C30H33N5O5S/c1-16(2)12-23(34-29(39)24-13-17-8-9-19(40-3)15-21(17)32-24)28(38)33-22(14-18-10-11-31-27(18)37)26(36)30-35-20-6-4-5-7-25(20)41-30/h4-9,13,15-16,18,22-23,32H,10-12,14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t18-,22-,23-/m0/s1
InChIKeyWYPAHDOIQYCGQI-TZYHBYERSA-N
MW575.69 g/mol
LogP3.82
Rot. Bonds11

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]-6-methoxy-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]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 72708376) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 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]-6-methoxy-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]-6-methoxy-1H-indole-2-carboxamide
PubChem CID72708376
Molecular FormulaC30H33N5O5S
Molecular Weight575.69 g/mol
Exact Mass575.22
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]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)[nH]c2c1
InChIInChI=1S/C30H33N5O5S/c1-16(2)12-23(34-29(39)24-13-17-8-9-19(40-3)15-21(17)32-24)28(38)33-22(14-18-10-11-31-27(18)37)26(36)30-35-20-6-4-5-7-25(20)41-30/h4-9,13,15-16,18,22-23,32H,10-12,14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t18-,22-,23-/m0/s1
InChIKeyWYPAHDOIQYCGQI-TZYHBYERSA-N
XLogP3.82
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.82
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]-6-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

Argyrin B
CID 9940787
CID 72708377
CID 72708377
acs.jmedchem.1c00409_ST.21
CID 72708423
acs.jmedchem.1c00409_ST.183
CID 71739726
acs.jmedchem.1c00409_ST.203
CID 71739727
acs.jmedchem.1c00409_ST.220
CID 71739853
acs.jmedchem.1c00409_ST.52
CID 72708327
acs.jmedchem.1c00409_ST.80
CID 72708328
acs.jmedchem.1c00409_ST.24
CID 72708379
Science.abl4784, 3
CID 156907358
Argyrin A
CID 11104823
acs.jmedchem.1c00409_ST.254
CID 71739854

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]-6-methoxy-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]-6-methoxy-1H-indole-2-carboxamide (CID 72708376) 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]-6-methoxy-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]-6-methoxy-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]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)[nH]c2c1.
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]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is WYPAHDOIQYCGQI-TZYHBYERSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-16(2)12-23(34-29(39)24-13-17-8-9-19(40-3)15-21(17)32-24)28(38)33-22(14-18-10-11-31-27(18)37)26(36)30-35-20-6-4-5-7-25(20)41-30/h4-9,13,15-16,18,22-23,32H,10-12,14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t18-,22-,23-/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]-6-methoxy-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]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 3.82, 11 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]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 72708376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).