(2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid

C79H108IN7O27S3 — CID 76963870

About (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid

(2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid (PubChem CID 76963870) has the molecular formula C79H108IN7O27S3 and a molecular weight of 1810.86 g/mol. Its IUPAC name is (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid
• PubChem CID: 76963870
• Molecular Formula: C79H108IN7O27S3
• Molecular Weight: 1810.86 g/mol
• Exact Mass: 1809.55
• IUPAC Name: (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid
• SMILES: CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](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)NN=C(C)c3ccc(OCCCC(=O)NCCCC[C@H](N)C(=O)O)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C79H108IN7O27S3/c1-15-87(45(7)88)50-39-107-57(36-54(50)101-10)112-70-65(94)62(86-114-58-35-51(89)72(44(6)108-58)116-74(98)59-40(2)61(80)68(71(104-13)67(59)102-11)113-75-66(95)69(103-12)64(93)43(5)110-75)42(4)109-76(70)111-53-24-18-16-17-20-31-79(100)37-52(90)63(83-77(99)105-14)60(53)48(79)30-34-115-117-78(8,9)38-56(92)85-84-41(3)46-26-28-47(29-27-46)106-33-22-25-55(91)82-32-21-19-23-49(81)73(96)97/h16-17,26-30,42-44,49-51,53-54,57-58,62,64-66,69-70,72,75-76,86,89,93-95,100H,15,19,21-23,25,32-39,81H2,1-14H3,(H,82,91)(H,83,99)(H,85,92)(H,96,97)/b17-16-,48-30+,84-41?/t42-,43+,44-,49+,50+,51+,53+,54+,57+,58+,62-,64+,65+,66-,69-,70-,72-,75+,76+,79+/m1/s1
• InChIKey: UEDJDQLWVSOPHA-QQEGBJRRSA-N
• XLogP: 4.74
• TPSA: 459.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.86
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	11
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 (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid?

The IUPAC name of (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid (CID 76963870) is (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid.

What is the SMILES notation for (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid?

The canonical SMILES for (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid is CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](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)NN=C(C)c3ccc(OCCCC(=O)NCCCC[C@H](N)C(=O)O)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid?

The InChIKey is UEDJDQLWVSOPHA-QQEGBJRRSA-N. The full InChI is InChI=1S/C79H108IN7O27S3/c1-15-87(45(7)88)50-39-107-57(36-54(50)101-10)112-70-65(94)62(86-114-58-35-51(89)72(44(6)108-58)116-74(98)59-40(2)61(80)68(71(104-13)67(59)102-11)113-75-66(95)69(103-12)64(93)43(5)110-75)42(4)109-76(70)111-53-24-18-16-17-20-31-79(100)37-52(90)63(83-77(99)105-14)60(53)48(79)30-34-115-117-78(8,9)38-56(92)85-84-41(3)46-26-28-47(29-27-46)106-33-22-25-55(91)82-32-21-19-23-49(81)73(96)97/h16-17,26-30,42-44,49-51,53-54,57-58,62,64-66,69-70,72,75-76,86,89,93-95,100H,15,19,21-23,25,32-39,81H2,1-14H3,(H,82,91)(H,83,99)(H,85,92)(H,96,97)/b17-16-,48-30+,84-41?/t42-,43+,44-,49+,50+,51+,53+,54+,57+,58+,62-,64+,65+,66-,69-,70-,72-,75+,76+,79+/m1/s1.

What are the key properties of (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid?

(2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid has a molecular weight of 1810.86 g/mol, XLogP of 4.74, 37 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[4-[4-[N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylamino]-2-aminohexanoic acid is sourced from PubChem (CID 76963870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).