N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

C28H29FN4O3S — CID 70190820

IUPACN-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
SMILESCCCC(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C28H29FN4O3S/c1-2-5-26(34)32-23-17-37-25-14-21(29)12-13-24(25)33(27(23)35)16-18-8-10-19(11-9-18)22-7-4-3-6-20(22)15-31-28(30)36/h3-4,6-14,23H,2,5,15-17H2,1H3,(H,32,34)(H3,30,31,36)/t23-/m1/s1
InChIKeyMZNRJSYFHCTWMU-HSZRJFAPSA-N
MW520.63 g/mol
LogP4.58
Rot. Bonds8

About N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (PubChem CID 70190820) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

Molecular Properties

Compound NameN-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
PubChem CID70190820
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC NameN-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
SMILESCCCC(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C28H29FN4O3S/c1-2-5-26(34)32-23-17-37-25-14-21(29)12-13-24(25)33(27(23)35)16-18-8-10-19(11-9-18)22-7-4-3-6-20(22)15-31-28(30)36/h3-4,6-14,23H,2,5,15-17H2,1H3,(H,32,34)(H3,30,31,36)/t23-/m1/s1
InChIKeyMZNRJSYFHCTWMU-HSZRJFAPSA-N
XLogP4.58
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The IUPAC name of N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (CID 70190820) is N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.
What is the SMILES notation for N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The canonical SMILES for N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is CCCC(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.
What is the InChIKey of N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The InChIKey is MZNRJSYFHCTWMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-2-5-26(34)32-23-17-37-25-14-21(29)12-13-24(25)33(27(23)35)16-18-8-10-19(11-9-18)22-7-4-3-6-20(22)15-31-28(30)36/h3-4,6-14,23H,2,5,15-17H2,1H3,(H,32,34)(H3,30,31,36)/t23-/m1/s1.
What are the key properties of N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide has a molecular weight of 520.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is sourced from PubChem (CID 70190820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).