[4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate

C37H42N4O7S2 — CID 169013595

About [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate

[4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate (PubChem CID 169013595) has the molecular formula C37H42N4O7S2 and a molecular weight of 718.90 g/mol. Its IUPAC name is [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate
• PubChem CID: 169013595
• Molecular Formula: C37H42N4O7S2
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.25
• IUPAC Name: [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OCCCNC(=O)OCc4ccc(SSC(C)(C)CN)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C37H42N4O7S2/c1-5-25-26-16-23(46-15-7-14-39-35(44)48-19-22-8-11-24(12-9-22)49-50-36(3,4)21-38)10-13-30(26)40-32-27(25)18-41-31(32)17-29-28(33(41)42)20-47-34(43)37(29,45)6-2/h8-13,16-17,45H,5-7,14-15,18-21,38H2,1-4H3,(H,39,44)/t37-/m0/s1
• InChIKey: QSQYOZUARVMDRH-QNGWXLTQSA-N
• XLogP: 5.81
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The IUPAC name of [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate (CID 169013595) is [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate.

What is the SMILES notation for [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The canonical SMILES for [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate is CCc1c2c(nc3ccc(OCCCNC(=O)OCc4ccc(SSC(C)(C)CN)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The InChIKey is QSQYOZUARVMDRH-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H42N4O7S2/c1-5-25-26-16-23(46-15-7-14-39-35(44)48-19-22-8-11-24(12-9-22)49-50-36(3,4)21-38)10-13-30(26)40-32-27(25)18-41-31(32)17-29-28(33(41)42)20-47-34(43)37(29,45)6-2/h8-13,16-17,45H,5-7,14-15,18-21,38H2,1-4H3,(H,39,44)/t37-/m0/s1.

What are the key properties of [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

[4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate has a molecular weight of 718.90 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1-amino-2-methylpropan-2-yl)disulfanyl]phenyl]methyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate is sourced from PubChem (CID 169013595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).