tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

C100H114N10O20 — CID 167685018

About tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 167685018) has the molecular formula C100H114N10O20 and a molecular weight of 1776.06 g/mol. Its IUPAC name is tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 167685018
• Molecular Formula: C100H114N10O20
• Molecular Weight: 1776.06 g/mol
• Exact Mass: 1774.82
• IUPAC Name: tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.CNCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C64H70N6O14.C36H44N4O6/c1-11-41-46-30-40(82-62(78)84-63(6,7)8)25-26-51(46)66-55-47(41)32-70-52(55)31-50-49(57(70)73)35-79-58(74)64(50,12-2)83-61(77)69(10)28-27-68(9)60(76)81-33-38-21-23-39(24-22-38)65-56(72)37(5)29-53(71)54(36(3)4)67-59(75)80-34-48-44-19-15-13-17-42(44)43-18-14-16-20-45(43)48;1-23(2)33(39-35(43)45-22-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31)32(41)20-24(3)34(42)38-26-16-14-25(15-17-26)21-46-36(44)40(5)19-18-37-4/h13-26,30-31,36-37,48,54H,11-12,27-29,32-35H2,1-10H3,(H,65,72)(H,67,75);6-17,23-24,31,33,37H,18-22H2,1-5H3,(H,38,42)(H,39,43)/t37-,54+,64+;24-,33+/m11/s1
• InChIKey: WCAIUIPHYARLDT-IOFNFFKBSA-N
• XLogP: 15.97
• TPSA: 366.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.06
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 167685018) is tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.CNCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.

What is the InChIKey of tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is WCAIUIPHYARLDT-IOFNFFKBSA-N. The full InChI is InChI=1S/C64H70N6O14.C36H44N4O6/c1-11-41-46-30-40(82-62(78)84-63(6,7)8)25-26-51(46)66-55-47(41)32-70-52(55)31-50-49(57(70)73)35-79-58(74)64(50,12-2)83-61(77)69(10)28-27-68(9)60(76)81-33-38-21-23-39(24-22-38)65-56(72)37(5)29-53(71)54(36(3)4)67-59(75)80-34-48-44-19-15-13-17-42(44)43-18-14-16-20-45(43)48;1-23(2)33(39-35(43)45-22-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31)32(41)20-24(3)34(42)38-26-16-14-25(15-17-26)21-46-36(44)40(5)19-18-37-4/h13-26,30-31,36-37,48,54H,11-12,27-29,32-35H2,1-10H3,(H,65,72)(H,67,75);6-17,23-24,31,33,37H,18-22H2,1-5H3,(H,38,42)(H,39,43)/t37-,54+,64+;24-,33+/m11/s1.

What are the key properties of tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 1776.06 g/mol, XLogP of 15.97, 32 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(19S)-10,19-diethyl-19-[2-[[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-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] carbonate;[4-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 167685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).