[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate

C106H143N15O35S — CID 159577457

About [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate

[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate (PubChem CID 159577457) has the molecular formula C106H143N15O35S and a molecular weight of 2219.45 g/mol. Its IUPAC name is [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate
• PubChem CID: 159577457
• Molecular Formula: C106H143N15O35S
• Molecular Weight: 2219.45 g/mol
• Exact Mass: 2217.96
• IUPAC Name: [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate
• 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)Oc5ccc([N+](=O)[O-])cc5)ccc4c3C2)NC(=O)CNC1=O.CNCCN(CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCOC)cc1
• InChI: InChI=1S/C58H84N6O17.C48H59N9O18S/c1-42(37-52(65)43(2)62-55(68)17-22-73-27-30-77-35-36-79-34-33-76-26-25-72-4)56(69)63-51(39-54(59)67)53(66)38-44-13-15-45(16-14-44)40-81-58(71)64(20-18-60-3)21-24-75-29-32-78-31-28-74-23-19-61-57(70)80-41-50-48-11-7-5-9-46(48)47-10-6-8-12-49(47)50;1-4-22(2)41-45(68)51-17-39(64)52-33-21-76(73)46-31(30-10-9-29(16-32(30)53-46)75-48(70)74-28-7-5-26(6-8-28)57(71)72)11-24(43(66)50-18-40(65)54-41)12-36(61)42(23(3)37(62)20-58)55-44(67)34-15-27(59)19-56(34)47(69)25(13-35(33)60)14-38(49)63/h5-16,42-43,50-51,60H,17-41H2,1-4H3,(H2,59,67)(H,61,70)(H,62,68)(H,63,69);5-10,16,22-25,27,33-34,37,41-42,53,58-59,62H,4,11-15,17-21H2,1-3H3,(H2,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67)/t42-,43+,51+;22-,23-,24-,25-,27+,33-,34-,37-,41-,42-,76?/m10/s1
• InChIKey: MIOWWVNHCVQFEY-LLXKXUCJSA-N
• XLogP: 1.15
• TPSA: 704.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.45
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate?

The IUPAC name of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate (CID 159577457) is [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate 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)Oc5ccc([N+](=O)[O-])cc5)ccc4c3C2)NC(=O)CNC1=O.CNCCN(CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCOCCOCCOC)cc1.

What is the InChIKey of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate?

The InChIKey is MIOWWVNHCVQFEY-LLXKXUCJSA-N. The full InChI is InChI=1S/C58H84N6O17.C48H59N9O18S/c1-42(37-52(65)43(2)62-55(68)17-22-73-27-30-77-35-36-79-34-33-76-26-25-72-4)56(69)63-51(39-54(59)67)53(66)38-44-13-15-45(16-14-44)40-81-58(71)64(20-18-60-3)21-24-75-29-32-78-31-28-74-23-19-61-57(70)80-41-50-48-11-7-5-9-46(48)47-10-6-8-12-49(47)50;1-4-22(2)41-45(68)51-17-39(64)52-33-21-76(73)46-31(30-10-9-29(16-32(30)53-46)75-48(70)74-28-7-5-26(6-8-28)57(71)72)11-24(43(66)50-18-40(65)54-41)12-36(61)42(23(3)37(62)20-58)55-44(67)34-15-27(59)19-56(34)47(69)25(13-35(33)60)14-38(49)63/h5-16,42-43,50-51,60H,17-41H2,1-4H3,(H2,59,67)(H,61,70)(H,62,68)(H,63,69);5-10,16,22-25,27,33-34,37,41-42,53,58-59,62H,4,11-15,17-21H2,1-3H3,(H2,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67)/t42-,43+,51+;22-,23-,24-,25-,27+,33-,34-,37-,41-,42-,76?/m10/s1.

What are the key properties of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate?

[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate has a molecular weight of 2219.45 g/mol, XLogP of 1.15, 55 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl N-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-(methylamino)ethyl]carbamate;[(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] (4-nitrophenyl) carbonate is sourced from PubChem (CID 159577457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).