(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide

C30H37N5O5S — CID 71739980

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H37N5O5S/c1-18(2)14-24(32-26(36)17-40-21-9-7-8-20(16-21)35(3)4)29(39)33-23(15-19-12-13-31-28(19)38)27(37)30-34-22-10-5-6-11-25(22)41-30/h5-11,16,18-19,23-24H,12-15,17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,23-,24-/m0/s1
InChIKeyQSVAUAVIZAYJHW-IGKWTDBASA-N
MW579.72 g/mol
LogP3.17
Rot. Bonds13

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide (PubChem CID 71739980) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide
PubChem CID71739980
Molecular FormulaC30H37N5O5S
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H37N5O5S/c1-18(2)14-24(32-26(36)17-40-21-9-7-8-20(16-21)35(3)4)29(39)33-23(15-19-12-13-31-28(19)38)27(37)30-34-22-10-5-6-11-25(22)41-30/h5-11,16,18-19,23-24H,12-15,17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,23-,24-/m0/s1
InChIKeyQSVAUAVIZAYJHW-IGKWTDBASA-N
XLogP3.17
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide (CID 71739980) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide?
The InChIKey is QSVAUAVIZAYJHW-IGKWTDBASA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-18(2)14-24(32-26(36)17-40-21-9-7-8-20(16-21)35(3)4)29(39)33-23(15-19-12-13-31-28(19)38)27(37)30-34-22-10-5-6-11-25(22)41-30/h5-11,16,18-19,23-24H,12-15,17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide has a molecular weight of 579.72 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).