2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate

C109H131F2N19O29S — CID 174141851

About 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate

2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate (PubChem CID 174141851) has the molecular formula C109H131F2N19O29S and a molecular weight of 2241.41 g/mol. Its IUPAC name is 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate
• PubChem CID: 174141851
• Molecular Formula: C109H131F2N19O29S
• Molecular Weight: 2241.41 g/mol
• Exact Mass: 2239.90
• IUPAC Name: 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@H]4CCc5c(C)c(F)cc6nc7c(c4c56)Cn4c-7cc5c(c4=O)COC(=O)[C@]5(O)CC)cc2)C(C)C)C(=O)OCCOCCNS(=O)(=O)NC(=O)OC[C@@H]2[C@@H]4CC/C=C(/C)CC[C@@H]42)C(C)C)cc1)CC3
• InChI: InChI=1S/C109H131F2N19O29S/c1-10-108(147)72-43-82-90-67(47-129(82)96(135)70(72)52-155-98(108)137)86-76(31-29-63-57(8)74(110)45-80(119-90)84(63)86)123-102(141)157-49-59-20-24-61(25-21-59)117-92(131)78(17-13-33-114-100(112)139)121-94(133)88(54(3)4)125-104(143)152-39-36-128(107(146)154-42-41-151-38-35-116-160(149,150)127-106(145)159-51-69-65-16-12-15-56(7)19-28-66(65)69)37-40-153-105(144)126-89(55(5)6)95(134)122-79(18-14-34-115-101(113)140)93(132)118-62-26-22-60(23-27-62)50-158-103(142)124-77-32-30-64-58(9)75(111)46-81-85(64)87(77)68-48-130-83(91(68)120-81)44-73-71(97(130)136)53-156-99(138)109(73,148)11-2/h15,20-27,43-46,54-55,65-66,69,76-79,88-89,116,147-148H,10-14,16-19,28-42,47-53H2,1-9H3,(H,117,131)(H,118,132)(H,121,133)(H,122,134)(H,123,141)(H,124,142)(H,125,143)(H,126,144)(H,127,145)(H3,112,114,139)(H3,113,115,140)/b56-15-/t65-,66+,69-,76+,77+,78+,79+,88+,89+,108+,109+/m1/s1
• InChIKey: HYGDDAFFSCDJRV-IREYPSIHSA-N
• XLogP: 8.54
• TPSA: 666.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.41
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate?

The IUPAC name of 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate (CID 174141851) is 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate.

What is the SMILES notation for 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate?

The canonical SMILES for 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@H]4CCc5c(C)c(F)cc6nc7c(c4c56)Cn4c-7cc5c(c4=O)COC(=O)[C@]5(O)CC)cc2)C(C)C)C(=O)OCCOCCNS(=O)(=O)NC(=O)OC[C@@H]2[C@@H]4CC/C=C(/C)CC[C@@H]42)C(C)C)cc1)CC3.

What is the InChIKey of 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate?

The InChIKey is HYGDDAFFSCDJRV-IREYPSIHSA-N. The full InChI is InChI=1S/C109H131F2N19O29S/c1-10-108(147)72-43-82-90-67(47-129(82)96(135)70(72)52-155-98(108)137)86-76(31-29-63-57(8)74(110)45-80(119-90)84(63)86)123-102(141)157-49-59-20-24-61(25-21-59)117-92(131)78(17-13-33-114-100(112)139)121-94(133)88(54(3)4)125-104(143)152-39-36-128(107(146)154-42-41-151-38-35-116-160(149,150)127-106(145)159-51-69-65-16-12-15-56(7)19-28-66(65)69)37-40-153-105(144)126-89(55(5)6)95(134)122-79(18-14-34-115-101(113)140)93(132)118-62-26-22-60(23-27-62)50-158-103(142)124-77-32-30-64-58(9)75(111)46-81-85(64)87(77)68-48-130-83(91(68)120-81)44-73-71(97(130)136)53-156-99(138)109(73,148)11-2/h15,20-27,43-46,54-55,65-66,69,76-79,88-89,116,147-148H,10-14,16-19,28-42,47-53H2,1-9H3,(H,117,131)(H,118,132)(H,121,133)(H,122,134)(H,123,141)(H,124,142)(H,125,143)(H,126,144)(H,127,145)(H3,112,114,139)(H3,113,115,140)/b56-15-/t65-,66+,69-,76+,77+,78+,79+,88+,89+,108+,109+/m1/s1.

What are the key properties of 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate?

2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate has a molecular weight of 2241.41 g/mol, XLogP of 8.54, 44 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S,4E,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate is sourced from PubChem (CID 174141851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).