N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid

C28H30F3N5O6S2 — CID 45270399

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O4S2.C2HF3O2/c1-18-20(11-12-24(27)29-18)15-28-25(32)13-14-31-22-9-5-6-10-23(22)36-16-21(26(31)33)30-37(34,35)17-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-12,21,30H,13-17H2,1H3,(H2,27,29)(H,28,32);(H,6,7)/t21-;/m1./s1
InChIKeySBVQZCSYSAWFCG-ZMBIFBSDSA-N
MW653.71 g/mol
LogP3.24
Rot. Bonds9

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 45270399) has the molecular formula C28H30F3N5O6S2 and a molecular weight of 653.71 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID45270399
Molecular FormulaC28H30F3N5O6S2
Molecular Weight653.71 g/mol
Exact Mass653.16
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O4S2.C2HF3O2/c1-18-20(11-12-24(27)29-18)15-28-25(32)13-14-31-22-9-5-6-10-23(22)36-16-21(26(31)33)30-37(34,35)17-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-12,21,30H,13-17H2,1H3,(H2,27,29)(H,28,32);(H,6,7)/t21-;/m1./s1
InChIKeySBVQZCSYSAWFCG-ZMBIFBSDSA-N
XLogP3.24
TPSA171.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.71
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid (CID 45270399) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1nc(N)ccc1CNC(=O)CCN1C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)CSc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SBVQZCSYSAWFCG-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H29N5O4S2.C2HF3O2/c1-18-20(11-12-24(27)29-18)15-28-25(32)13-14-31-22-9-5-6-10-23(22)36-16-21(26(31)33)30-37(34,35)17-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-12,21,30H,13-17H2,1H3,(H2,27,29)(H,28,32);(H,6,7)/t21-;/m1./s1.
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 653.71 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(3S)-3-(benzylsulfonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45270399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).