2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C68H102N16O24S2 — CID 121327603

About 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 121327603) has the molecular formula C68H102N16O24S2 and a molecular weight of 1591.79 g/mol. Its IUPAC name is 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 121327603
• Molecular Formula: C68H102N16O24S2
• Molecular Weight: 1591.79 g/mol
• Exact Mass: 1590.67
• IUPAC Name: 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCn5cc(CN6C(=O)C=CC6=O)nn5)c(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC([C@@H](C)C(O)CO)C(=O)N2
• InChI: InChI=1S/C68H102N16O24S2/c1-4-40(2)58-64(97)73-32-54(90)74-49-39-110(101)66-45(30-47(61(94)72-33-55(91)77-58)75-65(98)59(41(3)52(88)37-85)78-63(96)50-29-43(86)36-83(50)67(99)48(31-53(69)89)76-62(49)95)44-7-8-51(87)46(60(44)79-66)38-109-28-6-5-11-70-68(100)71-12-14-102-16-18-104-20-22-106-24-26-108-27-25-107-23-21-105-19-17-103-15-13-82-34-42(80-81-82)35-84-56(92)9-10-57(84)93/h7-10,34,40-41,43,47-50,52,58-59,79,85-88H,4-6,11-33,35-39H2,1-3H3,(H2,69,89)(H,72,94)(H,73,97)(H,74,90)(H,75,98)(H,76,95)(H,77,91)(H,78,96)(H2,70,71,100)/t40-,41-,43+,47-,48?,49?,50-,52?,58-,59?,110?/m0/s1
• InChIKey: DVIDRWYVCBTQPP-RVXIRZLSSA-N
• XLogP: -5.77
• TPSA: 554.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.79
LogP ≤ 5	-5.77
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 121327603) is 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4c(CSCCCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCn5cc(CN6C(=O)C=CC6=O)nn5)c(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC([C@@H](C)C(O)CO)C(=O)N2.

What is the InChIKey of 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is DVIDRWYVCBTQPP-RVXIRZLSSA-N. The full InChI is InChI=1S/C68H102N16O24S2/c1-4-40(2)58-64(97)73-32-54(90)74-49-39-110(101)66-45(30-47(61(94)72-33-55(91)77-58)75-65(98)59(41(3)52(88)37-85)78-63(96)50-29-43(86)36-83(50)67(99)48(31-53(69)89)76-62(49)95)44-7-8-51(87)46(60(44)79-66)38-109-28-6-5-11-70-68(100)71-12-14-102-16-18-104-20-22-106-24-26-108-27-25-107-23-21-105-19-17-103-15-13-82-34-42(80-81-82)35-84-56(92)9-10-57(84)93/h7-10,34,40-41,43,47-50,52,58-59,79,85-88H,4-6,11-33,35-39H2,1-3H3,(H2,69,89)(H,72,94)(H,73,97)(H,74,90)(H,75,98)(H,76,95)(H,77,91)(H,78,96)(H2,70,71,100)/t40-,41-,43+,47-,48?,49?,50-,52?,58-,59?,110?/m0/s1.

What are the key properties of 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide has a molecular weight of 1591.79 g/mol, XLogP of -5.77, 40 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R)-3,4-dihydroxybutan-2-yl]-23-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butylsulfanylmethyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 121327603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).