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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide

C32H37N5O5S — CID 72708425

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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)[nH]c2ccc(OC)cc12
InChIInChI=1S/C32H37N5O5S/c1-5-20-21-16-19(42-4)10-11-22(21)34-27(20)31(41)36-25(14-17(2)3)30(40)35-24(15-18-12-13-33-29(18)39)28(38)32-37-23-8-6-7-9-26(23)43-32/h6-11,16-18,24-25,34H,5,12-15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t18-,24-,25-/m0/s1
InChIKeyCZNIWWPSXOYASJ-WDNCENIBSA-N
MW603.75 g/mol
LogP4.39
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]-3-ethyl-5-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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide (PubChem CID 72708425) 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]-3-ethyl-5-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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide
PubChem CID72708425
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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)[nH]c2ccc(OC)cc12
InChIInChI=1S/C32H37N5O5S/c1-5-20-21-16-19(42-4)10-11-22(21)34-27(20)31(41)36-25(14-17(2)3)30(40)35-24(15-18-12-13-33-29(18)39)28(38)32-37-23-8-6-7-9-26(23)43-32/h6-11,16-18,24-25,34H,5,12-15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t18-,24-,25-/m0/s1
InChIKeyCZNIWWPSXOYASJ-WDNCENIBSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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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]-3-ethyl-5-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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide (CID 72708425) 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]-3-ethyl-5-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]-3-ethyl-5-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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide is CCc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)[nH]c2ccc(OC)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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is CZNIWWPSXOYASJ-WDNCENIBSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-5-20-21-16-19(42-4)10-11-22(21)34-27(20)31(41)36-25(14-17(2)3)30(40)35-24(15-18-12-13-33-29(18)39)28(38)32-37-23-8-6-7-9-26(23)43-32/h6-11,16-18,24-25,34H,5,12-15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t18-,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]-3-ethyl-5-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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 603.75 g/mol, XLogP of 4.39, 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]-3-ethyl-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 72708425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).