2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate

C55H71N9O15Se2 — CID 176855991

About 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate

2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate (PubChem CID 176855991) has the molecular formula C55H71N9O15Se2 and a molecular weight of 1256.14 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate
• PubChem CID: 176855991
• Molecular Formula: C55H71N9O15Se2
• Molecular Weight: 1256.14 g/mol
• Exact Mass: 1257.34
• IUPAC Name: 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC[Se][Se]CCOC(=O)C(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H71N9O15Se2/c1-9-36-37-26-35(17-18-41(37)59-45-38(36)28-64-43(45)27-40-39(48(64)67)30-77-50(69)55(40,74)10-2)79-54(73)63(8)21-20-62(7)53(72)78-29-33-13-15-34(16-14-33)58-46(65)42(12-11-19-57-51(56)70)60-47(66)44(31(3)4)61-52(71)76-23-25-81-80-24-22-75-49(68)32(5)6/h13-18,26-27,31-32,42,44,74H,9-12,19-25,28-30H2,1-8H3,(H,58,65)(H,60,66)(H,61,71)(H3,56,57,70)/t42-,44-,55-/m0/s1
• InChIKey: QTOQWFIFUUPUKT-UOTMSFIMSA-N
• XLogP: 4.32
• TPSA: 318.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.14
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate?

The IUPAC name of 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate (CID 176855991) is 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate.

What is the SMILES notation for 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate?

The canonical SMILES for 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate is CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC[Se][Se]CCOC(=O)C(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate?

The InChIKey is QTOQWFIFUUPUKT-UOTMSFIMSA-N. The full InChI is InChI=1S/C55H71N9O15Se2/c1-9-36-37-26-35(17-18-41(37)59-45-38(36)28-64-43(45)27-40-39(48(64)67)30-77-50(69)55(40,74)10-2)79-54(73)63(8)21-20-62(7)53(72)78-29-33-13-15-34(16-14-33)58-46(65)42(12-11-19-57-51(56)70)60-47(66)44(31(3)4)61-52(71)76-23-25-81-80-24-22-75-49(68)32(5)6/h13-18,26-27,31-32,42,44,74H,9-12,19-25,28-30H2,1-8H3,(H,58,65)(H,60,66)(H,61,71)(H3,56,57,70)/t42-,44-,55-/m0/s1.

What are the key properties of 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate?

2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate has a molecular weight of 1256.14 g/mol, XLogP of 4.32, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyldiselanyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 176855991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).