(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one

C37H53FN3O4PS — CID 164874192

IUPAC(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one
SMILES[H]/P=C(\OC(=C)C(C)(C)C)c1cc2c(cc1F)S(=O)C[C@H](N)C(=O)N2Cc1ccc(OCCCCCCCCCCCNC(=C)C)cc1
InChIInChI=1S/C37H53FN3O4PS/c1-26(2)40-20-14-12-10-8-7-9-11-13-15-21-44-29-18-16-28(17-19-29)24-41-33-22-30(36(46)45-27(3)37(4,5)6)31(38)23-34(33)47(43)25-32(39)35(41)42/h16-19,22-23,32,40,46H,1,3,7-15,20-21,24-25,39H2,2,4-6H3/t32-,47?/m0/s1
InChIKeyNGKZHAPIMIYPHZ-QKKQGVSQSA-N
MW685.89 g/mol
LogP8.02
Rot. Bonds19

About (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one

(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one (PubChem CID 164874192) has the molecular formula C37H53FN3O4PS and a molecular weight of 685.89 g/mol. Its IUPAC name is (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one
PubChem CID164874192
Molecular FormulaC37H53FN3O4PS
Molecular Weight685.89 g/mol
Exact Mass685.35
IUPAC Name(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one
SMILES[H]/P=C(\OC(=C)C(C)(C)C)c1cc2c(cc1F)S(=O)C[C@H](N)C(=O)N2Cc1ccc(OCCCCCCCCCCCNC(=C)C)cc1
InChIInChI=1S/C37H53FN3O4PS/c1-26(2)40-20-14-12-10-8-7-9-11-13-15-21-44-29-18-16-28(17-19-29)24-41-33-22-30(36(46)45-27(3)37(4,5)6)31(38)23-34(33)47(43)25-32(39)35(41)42/h16-19,22-23,32,40,46H,1,3,7-15,20-21,24-25,39H2,2,4-6H3/t32-,47?/m0/s1
InChIKeyNGKZHAPIMIYPHZ-QKKQGVSQSA-N
XLogP8.02
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.89
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one (CID 164874192) is (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one is [H]/P=C(\OC(=C)C(C)(C)C)c1cc2c(cc1F)S(=O)C[C@H](N)C(=O)N2Cc1ccc(OCCCCCCCCCCCNC(=C)C)cc1.
What is the InChIKey of (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?
The InChIKey is NGKZHAPIMIYPHZ-QKKQGVSQSA-N. The full InChI is InChI=1S/C37H53FN3O4PS/c1-26(2)40-20-14-12-10-8-7-9-11-13-15-21-44-29-18-16-28(17-19-29)24-41-33-22-30(36(46)45-27(3)37(4,5)6)31(38)23-34(33)47(43)25-32(39)35(41)42/h16-19,22-23,32,40,46H,1,3,7-15,20-21,24-25,39H2,2,4-6H3/t32-,47?/m0/s1.
What are the key properties of (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?
(3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one has a molecular weight of 685.89 g/mol, XLogP of 8.02, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[3,3-dimethylbut-1-en-2-yloxy(phosphanylidene)methyl]-8-fluoro-1-oxo-5-[[4-[11-(prop-1-en-2-ylamino)undecoxy]phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one is sourced from PubChem (CID 164874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).