[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C96H136N8O19S — CID 159386316

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 159386316) has the molecular formula C96H136N8O19S and a molecular weight of 1738.25 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 159386316
• Molecular Formula: C96H136N8O19S
• Molecular Weight: 1738.25 g/mol
• Exact Mass: 1736.96
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(C(=O)C(CCc3ccc(C)cc3)CS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)NCCOC)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C96H136N8O19S/c1-18-64(10)88(83(121-16)56-85(110)104-50-23-27-78(104)91(122-17)66(12)79(105)52-65(11)89(111)70-24-20-19-21-25-70)102(13)94(115)77(59(2)3)55-82(108)87(61(6)7)103(14)96(117)123-57-68-35-43-75(44-36-68)100-93(114)72(26-22-48-99-95(97)116)54-81(107)86(60(4)5)101-84(109)47-42-73(92(113)98-49-51-120-15)53-80(106)69-38-40-71(41-39-69)90(112)74(37-34-67-32-28-62(8)29-33-67)58-124(118,119)76-45-30-63(9)31-46-76/h19-21,24-25,28-33,35-36,38-41,43-46,59-61,64-66,72-74,77-78,83,86-89,91,111H,18,22-23,26-27,34,37,42,47-58H2,1-17H3,(H,98,113)(H,100,114)(H,101,109)(H3,97,99,116)/t64-,65-,66-,72+,73+,74?,77-,78-,83+,86-,87-,88+,89+,91+/m0/s1
• InChIKey: LLNQWPGEFJFPDZ-WWWYHETCSA-N
• XLogP: 12.82
• TPSA: 379.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 53
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.25
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 159386316) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(C(=O)C(CCc3ccc(C)cc3)CS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)NCCOC)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is LLNQWPGEFJFPDZ-WWWYHETCSA-N. The full InChI is InChI=1S/C96H136N8O19S/c1-18-64(10)88(83(121-16)56-85(110)104-50-23-27-78(104)91(122-17)66(12)79(105)52-65(11)89(111)70-24-20-19-21-25-70)102(13)94(115)77(59(2)3)55-82(108)87(61(6)7)103(14)96(117)123-57-68-35-43-75(44-36-68)100-93(114)72(26-22-48-99-95(97)116)54-81(107)86(60(4)5)101-84(109)47-42-73(92(113)98-49-51-120-15)53-80(106)69-38-40-71(41-39-69)90(112)74(37-34-67-32-28-62(8)29-33-67)58-124(118,119)76-45-30-63(9)31-46-76/h19-21,24-25,28-33,35-36,38-41,43-46,59-61,64-66,72-74,77-78,83,86-89,91,111H,18,22-23,26-27,34,37,42,47-58H2,1-17H3,(H,98,113)(H,100,114)(H,101,109)(H3,97,99,116)/t64-,65-,66-,72+,73+,74?,77-,78-,83+,86-,87-,88+,89+,91+/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1738.25 g/mol, XLogP of 12.82, 53 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(4R)-4-(2-methoxyethylcarbamoyl)-6-[4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]phenyl]-6-oxohexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 159386316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).