trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid

C31H35NO6S — CID 118644931

About trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118644931) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118644931
• Molecular Formula: C31H35NO6S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.22
• IUPAC Name: trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(OC2CCS(O)(O)CC2)cc2c1-c1cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc1OCC2
• InChI: InChI=1S/C31H35NO6S/c1-19-14-25(38-24-9-12-39(35,36)13-10-24)16-22-8-11-37-29-7-2-20(15-28(29)30(19)22)18-32-23-5-3-21(4-6-23)26-17-27(26)31(33)34/h2-7,14-16,24,26-27,32,35-36H,8-13,17-18H2,1H3,(H,33,34)/t26-,27+/m1/s1
• InChIKey: ZCPUTIIJQUJIOX-SXOMAYOGSA-N
• XLogP: 6.69
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118644931) is trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OC2CCS(O)(O)CC2)cc2c1-c1cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc1OCC2.

What is the InChIKey of trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is ZCPUTIIJQUJIOX-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-19-14-25(38-24-9-12-39(35,36)13-10-24)16-22-8-11-37-29-7-2-20(15-28(29)30(19)22)18-32-23-5-3-21(4-6-23)26-17-27(26)31(33)34/h2-7,14-16,24,26-27,32,35-36H,8-13,17-18H2,1H3,(H,33,34)/t26-,27+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 549.69 g/mol, XLogP of 6.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118644931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).