[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C60H74FN11O14S — CID 167240392

About [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 167240392) has the molecular formula C60H74FN11O14S and a molecular weight of 1224.38 g/mol. Its IUPAC name is [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 167240392
• Molecular Formula: C60H74FN11O14S
• Molecular Weight: 1224.38 g/mol
• Exact Mass: 1223.51
• IUPAC Name: [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)CC3
• InChI: InChI=1S/C60H74FN11O14S/c1-7-60(83)39-26-44-52-37(28-72(44)55(87)38(39)30-84-56(60)79)50-41(19-18-36-33(4)40(61)27-43(66-52)49(36)50)65-46(74)31-86-59(82)70(6)25-24-69(5)58(81)85-29-34-14-16-35(17-15-34)64-53(77)42(12-11-22-63-57(62)80)67-54(78)51(32(2)3)68-45(73)13-9-8-10-23-71-47(75)20-21-48(71)76/h14-17,20-21,26-27,32,41-42,51,57,63,80,83H,7-13,18-19,22-25,28-31,62H2,1-6H3,(H,64,77)(H,65,74)(H,67,78)(H,68,73)/t41?,42-,51-,57?,60-/m0/s1
• InChIKey: COTFYBXOILNTCH-HIWHWBQMSA-N
• XLogP: 3.99
• TPSA: 335.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.38
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 167240392) is [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)COC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)CC3.

What is the InChIKey of [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is COTFYBXOILNTCH-HIWHWBQMSA-N. The full InChI is InChI=1S/C60H74FN11O14S/c1-7-60(83)39-26-44-52-37(28-72(44)55(87)38(39)30-84-56(60)79)50-41(19-18-36-33(4)40(61)27-43(66-52)49(36)50)65-46(74)31-86-59(82)70(6)25-24-69(5)58(81)85-29-34-14-16-35(17-15-34)64-53(77)42(12-11-22-63-57(62)80)67-54(78)51(32(2)3)68-45(73)13-9-8-10-23-71-47(75)20-21-48(71)76/h14-17,20-21,26-27,32,41-42,51,57,63,80,83H,7-13,18-19,22-25,28-31,62H2,1-6H3,(H,64,77)(H,65,74)(H,67,78)(H,68,73)/t41?,42-,51-,57?,60-/m0/s1.

What are the key properties of [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1224.38 g/mol, XLogP of 3.99, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-oxo-5-sulfanylidene-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl] N-[2-[[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167240392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).