(2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

C78H101IN6O27S3 — CID 58948020

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (PubChem CID 58948020) has the molecular formula C78H101IN6O27S3 and a molecular weight of 1777.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
• PubChem CID: 58948020
• Molecular Formula: C78H101IN6O27S3
• Molecular Weight: 1777.79 g/mol
• Exact Mass: 1776.49
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate
• SMILES: CCN(C(C)=O)C1COC(CC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)ON4C(=O)CCC4=O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
• InChI: InChI=1S/C78H101IN6O27S3/c1-15-84(44(7)86)50-38-105-47(34-54(50)99-10)33-48-66(94)63(83-111-59-35-51(87)72(43(6)106-59)114-73(96)60-39(2)62(79)69(71(102-13)68(60)100-11)110-75-67(95)70(101-12)65(93)42(5)108-75)41(4)107-74(48)109-53-21-18-16-17-19-30-78(98)36-52(88)64(80-76(97)103-14)61(53)49(78)29-32-113-115-77(8,9)37-55(89)82-81-40(3)45-23-25-46(26-24-45)104-31-20-22-58(92)112-85-56(90)27-28-57(85)91/h16-17,23-26,29,41-43,47-48,50-51,53-54,59,63,65-67,70,72,74-75,83,87,93-95,98H,15,20,22,27-28,31-38H2,1-14H3,(H,80,97)(H,82,89)/b17-16-,49-29+,81-40+/t41?,42?,43?,47?,48?,50?,51?,53-,54?,59?,63?,65?,66?,67?,70?,72?,74?,75?,78-/m0/s1
• InChIKey: CCKRWQKCOSTRDH-DNJIVLAQSA-N
• XLogP: 5.32
• TPSA: 421.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1777.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate (CID 58948020) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate is CCN(C(C)=O)C1COC(CC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)ON4C(=O)CCC4=O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

The InChIKey is CCKRWQKCOSTRDH-DNJIVLAQSA-N. The full InChI is InChI=1S/C78H101IN6O27S3/c1-15-84(44(7)86)50-38-105-47(34-54(50)99-10)33-48-66(94)63(83-111-59-35-51(87)72(43(6)106-59)114-73(96)60-39(2)62(79)69(71(102-13)68(60)100-11)110-75-67(95)70(101-12)65(93)42(5)108-75)41(4)107-74(48)109-53-21-18-16-17-19-30-78(98)36-52(88)64(80-76(97)103-14)61(53)49(78)29-32-113-115-77(8,9)37-55(89)82-81-40(3)45-23-25-46(26-24-45)104-31-20-22-58(92)112-85-56(90)27-28-57(85)91/h16-17,23-26,29,41-43,47-48,50-51,53-54,59,63,65-67,70,72,74-75,83,87,93-95,98H,15,20,22,27-28,31-38H2,1-14H3,(H,80,97)(H,82,89)/b17-16-,49-29+,81-40+/t41?,42?,43?,47?,48?,50?,51?,53-,54?,59?,63?,65?,66?,67?,70?,72?,74?,75?,78-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate has a molecular weight of 1777.79 g/mol, XLogP of 5.32, 32 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]methyl]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoate is sourced from PubChem (CID 58948020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).