10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C34H36NO2PS — CID 166929464

IUPAC10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCCS(C)(CC)c1cc2ccccc2c2c1op(N(C)[C@@H](C)c1ccccc1)oc1ccc3ccccc3c12
InChIInChI=1S/C34H36NO2PS/c1-6-39(5,7-2)31-23-27-18-12-14-20-29(27)33-32-28-19-13-11-17-26(28)21-22-30(32)36-38(37-34(31)33)35(4)24(3)25-15-9-8-10-16-25/h8-24H,6-7H2,1-5H3/t24-,38?/m0/s1
InChIKeyPMQIMJFGFWGDHG-MIQTYRAGSA-N
MW553.71 g/mol
LogP10.76
Rot. Bonds6

About 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 166929464) has the molecular formula C34H36NO2PS and a molecular weight of 553.71 g/mol. Its IUPAC name is 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

Compound Name10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
PubChem CID166929464
Molecular FormulaC34H36NO2PS
Molecular Weight553.71 g/mol
Exact Mass553.22
IUPAC Name10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCCS(C)(CC)c1cc2ccccc2c2c1op(N(C)[C@@H](C)c1ccccc1)oc1ccc3ccccc3c12
InChIInChI=1S/C34H36NO2PS/c1-6-39(5,7-2)31-23-27-18-12-14-20-29(27)33-32-28-19-13-11-17-26(28)21-22-30(32)36-38(37-34(31)33)35(4)24(3)25-15-9-8-10-16-25/h8-24H,6-7H2,1-5H3/t24-,38?/m0/s1
InChIKeyPMQIMJFGFWGDHG-MIQTYRAGSA-N
XLogP10.76
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The IUPAC name of 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 166929464) is 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.
What is the SMILES notation for 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The canonical SMILES for 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CCS(C)(CC)c1cc2ccccc2c2c1op(N(C)[C@@H](C)c1ccccc1)oc1ccc3ccccc3c12.
What is the InChIKey of 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The InChIKey is PMQIMJFGFWGDHG-MIQTYRAGSA-N. The full InChI is InChI=1S/C34H36NO2PS/c1-6-39(5,7-2)31-23-27-18-12-14-20-29(27)33-32-28-19-13-11-17-26(28)21-22-30(32)36-38(37-34(31)33)35(4)24(3)25-15-9-8-10-16-25/h8-24H,6-7H2,1-5H3/t24-,38?/m0/s1.
What are the key properties of 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 553.71 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 166929464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).