(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide

C24H26N4O2S — CID 73058101

IUPAC(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CSc2c(N)cccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C24H26N4O2S/c1-15(26-2)23(29)27-20-14-31-22-19(25)11-6-12-21(22)28(24(20)30)13-17-9-5-8-16-7-3-4-10-18(16)17/h3-12,15,20,26H,13-14,25H2,1-2H3,(H,27,29)/t15-,20-/m0/s1
InChIKeyOULGXBSFUJVITE-YWZLYKJASA-N
MW434.57 g/mol
LogP3.15
Rot. Bonds5

About (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73058101) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73058101
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CSc2c(N)cccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C24H26N4O2S/c1-15(26-2)23(29)27-20-14-31-22-19(25)11-6-12-21(22)28(24(20)30)13-17-9-5-8-16-7-3-4-10-18(16)17/h3-12,15,20,26H,13-14,25H2,1-2H3,(H,27,29)/t15-,20-/m0/s1
InChIKeyOULGXBSFUJVITE-YWZLYKJASA-N
XLogP3.15
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide (CID 73058101) is (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CSc2c(N)cccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is OULGXBSFUJVITE-YWZLYKJASA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-15(26-2)23(29)27-20-14-31-22-19(25)11-6-12-21(22)28(24(20)30)13-17-9-5-8-16-7-3-4-10-18(16)17/h3-12,15,20,26H,13-14,25H2,1-2H3,(H,27,29)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 434.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73058101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).