[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C96H159N15O24 — CID 168855356

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 168855356) has the molecular formula C96H159N15O24 and a molecular weight of 1907.41 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 168855356
• Molecular Formula: C96H159N15O24
• Molecular Weight: 1907.41 g/mol
• Exact Mass: 1906.17
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCn2nnc3c2CC[C@H]2[C@@H](CC3)[C@H]2COC(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)C)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C96H159N15O24/c1-18-65(8)85(78(124-16)58-81(114)110-40-23-27-77(110)87(125-17)66(9)88(116)101-67(10)86(115)69-24-20-19-21-25-69)108(14)92(120)83(63(4)5)105-91(119)84(64(6)7)109(15)95(123)135-59-68-28-30-70(31-29-68)102-89(117)75(26-22-38-98-93(97)121)103-90(118)82(62(2)3)104-80(113)37-43-127-47-51-131-55-57-133-53-49-129-45-41-111-76-35-33-72-71(32-34-74(76)106-107-111)73(72)60-134-94(122)99-39-44-128-48-52-132-56-54-130-50-46-126-42-36-79(112)100-61-96(11,12)13/h19-21,24-25,28-31,62-67,71-73,75,77-78,82-87,115H,18,22-23,26-27,32-61H2,1-17H3,(H,99,122)(H,100,112)(H,101,116)(H,102,117)(H,103,118)(H,104,113)(H,105,119)(H3,97,98,121)/t65-,66+,67+,71+,72-,73+,75-,77-,78+,82-,83?,84-,85-,86+,87+/m0/s1
• InChIKey: IBAAJSXHIAXHLT-YTRNRYDJSA-N
• XLogP: 6.43
• TPSA: 481.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 65
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.41
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 168855356) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCn2nnc3c2CC[C@H]2[C@@H](CC3)[C@H]2COC(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)C)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is IBAAJSXHIAXHLT-YTRNRYDJSA-N. The full InChI is InChI=1S/C96H159N15O24/c1-18-65(8)85(78(124-16)58-81(114)110-40-23-27-77(110)87(125-17)66(9)88(116)101-67(10)86(115)69-24-20-19-21-25-69)108(14)92(120)83(63(4)5)105-91(119)84(64(6)7)109(15)95(123)135-59-68-28-30-70(31-29-68)102-89(117)75(26-22-38-98-93(97)121)103-90(118)82(62(2)3)104-80(113)37-43-127-47-51-131-55-57-133-53-49-129-45-41-111-76-35-33-72-71(32-34-74(76)106-107-111)73(72)60-134-94(122)99-39-44-128-48-52-132-56-54-130-50-46-126-42-36-79(112)100-61-96(11,12)13/h19-21,24-25,28-31,62-67,71-73,75,77-78,82-87,115H,18,22-23,26-27,32-61H2,1-17H3,(H,99,122)(H,100,112)(H,101,116)(H,102,117)(H,103,118)(H,104,113)(H,105,119)(H3,97,98,121)/t65-,66+,67+,71+,72-,73+,75-,77-,78+,82-,83?,84-,85-,86+,87+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1907.41 g/mol, XLogP of 6.43, 65 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(4R,5S,6S)-5-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168855356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).