[4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

[4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 157144663) has the molecular formula C52H66N8O13S and a molecular weight of 1045.22 g/mol. Its IUPAC name is [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

Compound Name	[4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
PubChem CID	157144663
Molecular Formula	C52H66N8O13S
Molecular Weight	1045.22 g/mol
Exact Mass	1044.46
IUPAC Name	[4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
SMILES	[3H]CCNCCCC[C@H](CC(=O)COCC(=O)CCCOCCN=[N+]=[N-])C(=O)Nc1ccc(COC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)C)S(C)(=O)=O)cc1
InChI	InChI=1S/C52H66N8O13S/c1-6-52(44-28-46-47-42(29-59(46)49(64)43(44)33-71-50(52)65)40(41-15-8-9-16-45(41)57-47)21-24-60(34(3)4)74(5,67)68)73-51(66)72-30-35-17-19-37(20-18-35)56-48(63)36(13-10-11-22-54-7-2)27-39(62)32-70-31-38(61)14-12-25-69-26-23-55-58-53/h8-9,15-20,28,34,36,54H,6-7,10-14,21-27,29-33H2,1-5H3,(H,56,63)/t36-,52+/m1/s1/i2T
InChIKey	YCUSRWXTBLMMRI-MJWMYKBLSA-N
XLogP	6.64
TPSA	276.59 Å²
H-Bond Donors	2
H-Bond Acceptors	17
Rotatable Bonds	31
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.22
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (CID 157144663) is [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is [3H]CCNCCCC[C@H](CC(=O)COCC(=O)CCCOCCN=[N+]=[N-])C(=O)Nc1ccc(COC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is YCUSRWXTBLMMRI-MJWMYKBLSA-N. The full InChI is InChI=1S/C52H66N8O13S/c1-6-52(44-28-46-47-42(29-59(46)49(64)43(44)33-71-50(52)65)40(41-15-8-9-16-45(41)57-47)21-24-60(34(3)4)74(5,67)68)73-51(66)72-30-35-17-19-37(20-18-35)56-48(63)36(13-10-11-22-54-7-2)27-39(62)32-70-31-38(61)14-12-25-69-26-23-55-58-53/h8-9,15-20,28,34,36,54H,6-7,10-14,21-27,29-33H2,1-5H3,(H,56,63)/t36-,52+/m1/s1/i2T.

What are the key properties of [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

Where does this data come from?

All data for [4-[[(2R)-2-[3-[5-(2-azidoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 157144663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).