2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid

C50H60N8O16 — CID 176855698

About 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid

2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid (PubChem CID 176855698) has the molecular formula C50H60N8O16 and a molecular weight of 1029.07 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 176855698
• Molecular Formula: C50H60N8O16
• Molecular Weight: 1029.07 g/mol
• Exact Mass: 1028.41
• IUPAC Name: 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCOC(N)=O)NC(=O)[C@@H](NC(=O)COCC(=O)O)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C50H60N8O16/c1-7-31-32-20-30(15-16-36(32)53-42-33(31)22-58-38(42)21-35-34(45(58)64)24-72-46(65)50(35,69)8-2)74-49(68)57(6)18-17-56(5)48(67)73-23-28-11-13-29(14-12-28)52-43(62)37(10-9-19-71-47(51)66)54-44(63)41(27(3)4)55-39(59)25-70-26-40(60)61/h11-16,20-21,27,37,41,69H,7-10,17-19,22-26H2,1-6H3,(H2,51,66)(H,52,62)(H,54,63)(H,55,59)(H,60,61)/t37-,41-,50-/m0/s1
• InChIKey: XKFBVIKIELGBLC-TVZQTJIXSA-N
• XLogP: 2.88
• TPSA: 326.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.07
LogP ≤ 5	2.88
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid (CID 176855698) is 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid is CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCOC(N)=O)NC(=O)[C@@H](NC(=O)COCC(=O)O)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-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid?

The InChIKey is XKFBVIKIELGBLC-TVZQTJIXSA-N. The full InChI is InChI=1S/C50H60N8O16/c1-7-31-32-20-30(15-16-36(32)53-42-33(31)22-58-38(42)21-35-34(45(58)64)24-72-46(65)50(35,69)8-2)74-49(68)57(6)18-17-56(5)48(67)73-23-28-11-13-29(14-12-28)52-43(62)37(10-9-19-71-47(51)66)54-44(63)41(27(3)4)55-39(59)25-70-26-40(60)61/h11-16,20-21,27,37,41,69H,7-10,17-19,22-26H2,1-6H3,(H2,51,66)(H,52,62)(H,54,63)(H,55,59)(H,60,61)/t37-,41-,50-/m0/s1.

What are the key properties of 2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid?

2-[2-[[(2S)-1-[[(2S)-5-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid has a molecular weight of 1029.07 g/mol, XLogP of 2.88, 22 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-carbamoyloxy-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]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 176855698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).