(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

C25H23F2N3O3S2 — CID 68604041

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESCc1csc([C@H]2Sc3ccccc3NC(=O)[C@H]2N(C(=O)Cc2cc(F)cc(F)c2)C(=O)[C@H](C)N)c1
InChIInChI=1S/C25H23F2N3O3S2/c1-13-7-20(34-12-13)23-22(24(32)29-18-5-3-4-6-19(18)35-23)30(25(33)14(2)28)21(31)10-15-8-16(26)11-17(27)9-15/h3-9,11-12,14,22-23H,10,28H2,1-2H3,(H,29,32)/t14-,22-,23+/m0/s1
InChIKeyKPUTVVKCKSMNTD-AETJINEWSA-N
MW515.61 g/mol
LogP4.43
Rot. Bonds5

About (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (PubChem CID 68604041) has the molecular formula C25H23F2N3O3S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
PubChem CID68604041
Molecular FormulaC25H23F2N3O3S2
Molecular Weight515.61 g/mol
Exact Mass515.11
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
SMILESCc1csc([C@H]2Sc3ccccc3NC(=O)[C@H]2N(C(=O)Cc2cc(F)cc(F)c2)C(=O)[C@H](C)N)c1
InChIInChI=1S/C25H23F2N3O3S2/c1-13-7-20(34-12-13)23-22(24(32)29-18-5-3-4-6-19(18)35-23)30(25(33)14(2)28)21(31)10-15-8-16(26)11-17(27)9-15/h3-9,11-12,14,22-23H,10,28H2,1-2H3,(H,29,32)/t14-,22-,23+/m0/s1
InChIKeyKPUTVVKCKSMNTD-AETJINEWSA-N
XLogP4.43
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide (CID 68604041) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is Cc1csc([C@H]2Sc3ccccc3NC(=O)[C@H]2N(C(=O)Cc2cc(F)cc(F)c2)C(=O)[C@H](C)N)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
The InChIKey is KPUTVVKCKSMNTD-AETJINEWSA-N. The full InChI is InChI=1S/C25H23F2N3O3S2/c1-13-7-20(34-12-13)23-22(24(32)29-18-5-3-4-6-19(18)35-23)30(25(33)14(2)28)21(31)10-15-8-16(26)11-17(27)9-15/h3-9,11-12,14,22-23H,10,28H2,1-2H3,(H,29,32)/t14-,22-,23+/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide has a molecular weight of 515.61 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide is sourced from PubChem (CID 68604041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).