N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

C68H95N11O22S — CID 76683602

About N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide

N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide (PubChem CID 76683602) has the molecular formula C68H95N11O22S and a molecular weight of 1450.63 g/mol. Its IUPAC name is N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
• PubChem CID: 76683602
• Molecular Formula: C68H95N11O22S
• Molecular Weight: 1450.63 g/mol
• Exact Mass: 1449.64
• IUPAC Name: N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@@](O)(CSCCCNC(=O)CCCC(=O)NC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C68H95N11O22S/c1-10-36(4)52-61(91)77-55-42-20-22-43(23-21-42)100-40(8)68(97,34-102-29-15-27-69-47(81)18-14-19-48(82)70-31-46-57(87)58(88)65(101-46)79-28-25-50(84)73-67(79)96)26-24-49(83)71-32-51(85)98-33-44(66(95)99-39(7)54(63(93)74-52)76-59(89)37(5)56(86)35(2)3)72-62(92)53(38(6)80)75-60(90)45(78(9)64(55)94)30-41-16-12-11-13-17-41/h11-13,16-17,20-26,28,35-40,44-46,52-58,65,80,86-88,97H,10,14-15,18-19,27,29-34H2,1-9H3,(H,69,81)(H,70,82)(H,71,83)(H,72,92)(H,74,93)(H,75,90)(H,76,89)(H,77,91)(H,73,84,96)/b26-24-/t36-,37+,38+,39+,40-,44-,45-,46+,52+,53+,54-,55-,56+,57+,58+,65+,68+/m0/s1
• InChIKey: LETKJUABGZBMGU-AVIMXSKKSA-N
• XLogP: -2.70
• TPSA: 480.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.63
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?

The IUPAC name of N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide (CID 76683602) is N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide.

What is the SMILES notation for N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?

The canonical SMILES for N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C\[C@@](O)(CSCCCNC(=O)CCCC(=O)NC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?

The InChIKey is LETKJUABGZBMGU-AVIMXSKKSA-N. The full InChI is InChI=1S/C68H95N11O22S/c1-10-36(4)52-61(91)77-55-42-20-22-43(23-21-42)100-40(8)68(97,34-102-29-15-27-69-47(81)18-14-19-48(82)70-31-46-57(87)58(88)65(101-46)79-28-25-50(84)73-67(79)96)26-24-49(83)71-32-51(85)98-33-44(66(95)99-39(7)54(63(93)74-52)76-59(89)37(5)56(86)35(2)3)72-62(92)53(38(6)80)75-60(90)45(78(9)64(55)94)30-41-16-12-11-13-17-41/h11-13,16-17,20-26,28,35-40,44-46,52-58,65,80,86-88,97H,10,14-15,18-19,27,29-34H2,1-9H3,(H,69,81)(H,70,82)(H,71,83)(H,72,92)(H,74,93)(H,75,90)(H,76,89)(H,77,91)(H,73,84,96)/b26-24-/t36-,37+,38+,39+,40-,44-,45-,46+,52+,53+,54-,55-,56+,57+,58+,65+,68+/m0/s1.

What are the key properties of N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide?

N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide has a molecular weight of 1450.63 g/mol, XLogP of -2.70, 22 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1S,7S,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-21-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-8-yl]methylsulfanyl]propyl]-N'-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide is sourced from PubChem (CID 76683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).