[4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C100H137N11O23S2 — CID 159300681

About [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 159300681) has the molecular formula C100H137N11O23S2 and a molecular weight of 1925.38 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 159300681
• Molecular Formula: C100H137N11O23S2
• Molecular Weight: 1925.38 g/mol
• Exact Mass: 1923.93
• IUPAC Name: [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)COCCOCCOCCOc2ccc(N3C(=O)C(Sc4ccc(C(=O)N5CCOCC5)cc4)=C(Sc4ccc(C(=O)N5CCOCC5)cc4)C3=O)cn2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C100H137N11O23S2/c1-15-65(8)88(82(126-13)58-85(116)110-40-20-24-78(110)90(127-14)67(10)79(112)55-66(9)89(117)69-21-17-16-18-22-69)106(11)96(121)77(62(2)3)57-81(114)87(64(6)7)107(12)100(125)134-60-68-25-31-73(32-26-68)104-93(118)72(23-19-39-102-99(101)124)56-80(113)86(63(4)5)105-83(115)61-132-52-51-130-49-50-131-53-54-133-84-38-33-74(59-103-84)111-97(122)91(135-75-34-27-70(28-35-75)94(119)108-41-45-128-46-42-108)92(98(111)123)136-76-36-29-71(30-37-76)95(120)109-43-47-129-48-44-109/h16-18,21-22,25-38,59,62-67,72,77-78,82,86-90,117H,15,19-20,23-24,39-58,60-61H2,1-14H3,(H,104,118)(H,105,115)(H3,101,102,124)/t65?,66-,67-,72+,77-,78-,82+,86-,87-,88-,89+,90+/m0/s1
• InChIKey: LBCDAPIHMYWSDI-HJNGFBKZSA-N
• XLogP: 11.00
• TPSA: 419.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 54
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.38
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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 [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 159300681) is [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[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)COCCOCCOCCOc2ccc(N3C(=O)C(Sc4ccc(C(=O)N5CCOCC5)cc4)=C(Sc4ccc(C(=O)N5CCOCC5)cc4)C3=O)cn2)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is LBCDAPIHMYWSDI-HJNGFBKZSA-N. The full InChI is InChI=1S/C100H137N11O23S2/c1-15-65(8)88(82(126-13)58-85(116)110-40-20-24-78(110)90(127-14)67(10)79(112)55-66(9)89(117)69-21-17-16-18-22-69)106(11)96(121)77(62(2)3)57-81(114)87(64(6)7)107(12)100(125)134-60-68-25-31-73(32-26-68)104-93(118)72(23-19-39-102-99(101)124)56-80(113)86(63(4)5)105-83(115)61-132-52-51-130-49-50-131-53-54-133-84-38-33-74(59-103-84)111-97(122)91(135-75-34-27-70(28-35-75)94(119)108-41-45-128-46-42-108)92(98(111)123)136-76-36-29-71(30-37-76)95(120)109-43-47-129-48-44-109/h16-18,21-22,25-38,59,62-67,72,77-78,82,86-90,117H,15,19-20,23-24,39-58,60-61H2,1-14H3,(H,104,118)(H,105,115)(H3,101,102,124)/t65?,66-,67-,72+,77-,78-,82+,86-,87-,88-,89+,90+/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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 1925.38 g/mol, XLogP of 11.00, 54 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[2-[2-[2-[2-[[5-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]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 159300681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).