[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate

C98H139Br2N15O30S — CID 146921823

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 146921823) has the molecular formula C98H139Br2N15O30S and a molecular weight of 2199.14 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 146921823
• Molecular Formula: C98H139Br2N15O30S
• Molecular Weight: 2199.14 g/mol
• Exact Mass: 2195.79
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCN(CCOCCOCCOCCCC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOC)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C98H139Br2N15O30S/c1-8-59(4)88-93(130)105-52-86(125)108-78-57-146(135)94-71(42-64(90(127)104-53-87(126)111-88)44-83(122)89(60(5)84(123)55-116)112-92(129)79-48-67(118)54-115(79)95(131)65(45-82(78)121)46-85(101)124)69-19-18-68(49-74(69)110-94)145-97(133)113(6)23-24-114(25-28-139-33-36-141-34-31-137-26-10-12-80(119)63-17-20-72-75(43-63)107-77(51-100)76(50-99)106-72)98(134)144-56-62-15-13-61(14-16-62)41-81(120)73(11-9-22-103-96(102)132)109-91(128)70(58(2)3)47-66(117)21-27-138-32-35-142-39-40-143-38-37-140-30-29-136-7/h13-20,43,49,58-60,64-65,67,70,73,78-79,84,88-89,110,116,118,123H,8-12,21-42,44-48,50-57H2,1-7H3,(H2,101,124)(H,104,127)(H,105,130)(H,108,125)(H,109,128)(H,111,126)(H,112,129)(H3,102,103,132)/t59-,60-,64-,65-,67+,70-,73-,78-,79-,84-,88-,89-,146?/m0/s1
• InChIKey: ADIILGDDQJCMJP-KJGZTVBWSA-N
• XLogP: 2.45
• TPSA: 630.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.14
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate (CID 146921823) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCN(CCOCCOCCOCCCC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCOC)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is ADIILGDDQJCMJP-KJGZTVBWSA-N. The full InChI is InChI=1S/C98H139Br2N15O30S/c1-8-59(4)88-93(130)105-52-86(125)108-78-57-146(135)94-71(42-64(90(127)104-53-87(126)111-88)44-83(122)89(60(5)84(123)55-116)112-92(129)79-48-67(118)54-115(79)95(131)65(45-82(78)121)46-85(101)124)69-19-18-68(49-74(69)110-94)145-97(133)113(6)23-24-114(25-28-139-33-36-141-34-31-137-26-10-12-80(119)63-17-20-72-75(43-63)107-77(51-100)76(50-99)106-72)98(134)144-56-62-15-13-61(14-16-62)41-81(120)73(11-9-22-103-96(102)132)109-91(128)70(58(2)3)47-66(117)21-27-138-32-35-142-39-40-143-38-37-140-30-29-136-7/h13-20,43,49,58-60,64-65,67,70,73,78-79,84,88-89,110,116,118,123H,8-12,21-42,44-48,50-57H2,1-7H3,(H2,101,124)(H,104,127)(H,105,130)(H,108,125)(H,109,128)(H,111,126)(H,112,129)(H3,102,103,132)/t59-,60-,64-,65-,67+,70-,73-,78-,79-,84-,88-,89-,146?/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 2199.14 g/mol, XLogP of 2.45, 56 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyl]-N-[2-[2-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 146921823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).