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]amino]-2-oxoethyl]sulfinylacetic acid

C50H61N9O15S — CID 176855996

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]amino]-2-oxoethyl]sulfinylacetic acid

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]amino]-2-oxoethyl]sulfinylacetic acid (PubChem CID 176855996) has the molecular formula C50H61N9O15S and a molecular weight of 1060.15 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]amino]-2-oxoethyl]sulfinylacetic acid.

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]amino]-2-oxoethyl]sulfinylacetic acid
• PubChem CID: 176855996
• Molecular Formula: C50H61N9O15S
• Molecular Weight: 1060.15 g/mol
• Exact Mass: 1059.40
• 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]amino]-2-oxoethyl]sulfinylacetic acid
• 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)CS(=O)CC(=O)O)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C50H61N9O15S/c1-7-31-32-20-30(15-16-36(32)54-42-33(31)22-59-38(42)21-35-34(45(59)65)24-72-46(66)50(35,70)8-2)74-49(69)58(6)19-18-57(5)48(68)73-23-28-11-13-29(14-12-28)53-43(63)37(10-9-17-52-47(51)67)55-44(64)41(27(3)4)56-39(60)25-75(71)26-40(61)62/h11-16,20-21,27,37,41,70H,7-10,17-19,22-26H2,1-6H3,(H,53,63)(H,55,64)(H,56,60)(H,61,62)(H3,51,52,67)/t37-,41-,50-,75?/m0/s1
• InChIKey: BMPLTVSDUVUEPN-VPIXXLRYSA-N
• XLogP: 2.19
• TPSA: 337.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.15
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]amino]-2-oxoethyl]sulfinylacetic acid?

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]amino]-2-oxoethyl]sulfinylacetic acid (CID 176855996) 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]amino]-2-oxoethyl]sulfinylacetic acid.

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]amino]-2-oxoethyl]sulfinylacetic acid?

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]amino]-2-oxoethyl]sulfinylacetic acid 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)CS(=O)CC(=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-(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]amino]-2-oxoethyl]sulfinylacetic acid?

The InChIKey is BMPLTVSDUVUEPN-VPIXXLRYSA-N. The full InChI is InChI=1S/C50H61N9O15S/c1-7-31-32-20-30(15-16-36(32)54-42-33(31)22-59-38(42)21-35-34(45(59)65)24-72-46(66)50(35,70)8-2)74-49(69)58(6)19-18-57(5)48(68)73-23-28-11-13-29(14-12-28)53-43(63)37(10-9-17-52-47(51)67)55-44(64)41(27(3)4)56-39(60)25-75(71)26-40(61)62/h11-16,20-21,27,37,41,70H,7-10,17-19,22-26H2,1-6H3,(H,53,63)(H,55,64)(H,56,60)(H,61,62)(H3,51,52,67)/t37-,41-,50-,75?/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]amino]-2-oxoethyl]sulfinylacetic acid?

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]amino]-2-oxoethyl]sulfinylacetic acid has a molecular weight of 1060.15 g/mol, XLogP of 2.19, 22 rotatable bonds, 7 hydrogen bond donors, and 16 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]amino]-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 176855996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).