[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C99H154N12O27 — CID 160597174

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 160597174) has the molecular formula C99H154N12O27 and a molecular weight of 1944.38 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 160597174
• Molecular Formula: C99H154N12O27
• Molecular Weight: 1944.38 g/mol
• Exact Mass: 1943.10
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-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)N[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)[C@@H](CCCCNC(=O)COC2CCCCCc3c2nnn3C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC(=O)CCOCCOCCOCCOCCC2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C99H154N12O27/c1-15-62(8)87(80(130-13)55-83(119)110-43-25-31-74(110)92(131-14)63(9)93(124)103-64(10)88(120)66-26-18-16-19-27-66)108(11)96(127)72(59(2)3)54-78(117)86(61(6)7)109(12)99(129)137-57-65-33-35-69(36-34-65)104-94(125)68(29-24-42-102-98(100)128)53-77(116)84(60(4)5)105-95(126)67(52-70(113)39-44-132-46-48-134-50-51-135-49-47-133-45-40-71-75(114)37-38-76(71)115)28-22-23-41-101-82(118)58-136-79-32-21-17-20-30-73-85(79)106-107-111(73)97-91(123)90(122)89(121)81(56-112)138-97/h16,18-19,26-27,33-38,59-64,67-68,71-72,74,79-81,84,86-92,97,112,120-123H,15,17,20-25,28-32,39-58H2,1-14H3,(H,101,118)(H,103,124)(H,104,125)(H,105,126)(H3,100,102,128)/t62-,63+,64+,67-,68+,72-,74-,79?,80+,81+,84-,86-,87-,88+,89-,90-,91+,92+,97?/m0/s1
• InChIKey: RDUAFNZLDXIJBT-LUJKONCMSA-N
• XLogP: 6.24
• TPSA: 532.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.38
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 160597174) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-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)N[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)[C@@H](CCCCNC(=O)COC2CCCCCc3c2nnn3C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC(=O)CCOCCOCCOCCOCCC2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is RDUAFNZLDXIJBT-LUJKONCMSA-N. The full InChI is InChI=1S/C99H154N12O27/c1-15-62(8)87(80(130-13)55-83(119)110-43-25-31-74(110)92(131-14)63(9)93(124)103-64(10)88(120)66-26-18-16-19-27-66)108(11)96(127)72(59(2)3)54-78(117)86(61(6)7)109(12)99(129)137-57-65-33-35-69(36-34-65)104-94(125)68(29-24-42-102-98(100)128)53-77(116)84(60(4)5)105-95(126)67(52-70(113)39-44-132-46-48-134-50-51-135-49-47-133-45-40-71-75(114)37-38-76(71)115)28-22-23-41-101-82(118)58-136-79-32-21-17-20-30-73-85(79)106-107-111(73)97-91(123)90(122)89(121)81(56-112)138-97/h16,18-19,26-27,33-38,59-64,67-68,71-72,74,79-81,84,86-92,97,112,120-123H,15,17,20-25,28-32,39-58H2,1-14H3,(H,101,118)(H,103,124)(H,104,125)(H,105,126)(H3,100,102,128)/t62-,63+,64+,67-,68+,72-,74-,79?,80+,81+,84-,86-,87-,88+,89-,90-,91+,92+,97?/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1944.38 g/mol, XLogP of 6.24, 62 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxocyclopent-3-en-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 160597174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).