2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

C62H92N6O16 — CID 163914806

About 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (PubChem CID 163914806) has the molecular formula C62H92N6O16 and a molecular weight of 1177.44 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
• PubChem CID: 163914806
• Molecular Formula: C62H92N6O16
• Molecular Weight: 1177.44 g/mol
• Exact Mass: 1176.66
• IUPAC Name: 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
• SMILES: CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCC(N(C)C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)C2)[C@@H]1C)[C@@H](C)O
• InChI: InChI=1S/C62H92N6O16/c1-37(2)48(31-46(70)18-12-11-13-28-68-52(72)24-25-53(68)73)58(76)65-49(19-15-27-64-59(63)77)50(71)30-43-20-22-44(23-21-43)36-81-60(78)66(9)45-26-29-67(35-45)61(79)83-51-32-47(33-54(74)75)82-55(40(51)5)39(4)17-14-16-38(3)34-62(8)57(84-62)41(6)56(80-10)42(7)69/h14,16-17,20-25,37-38,40-42,45,47-49,51,55-57,69H,11-13,15,18-19,26-36H2,1-10H3,(H,65,76)(H,74,75)(H3,63,64,77)/b16-14+,39-17+/t38-,40+,41-,42-,45?,47-,48-,49+,51-,55-,56-,57-,62-/m1/s1
• InChIKey: QVHSATDHLFIMOO-GRIKSESZSA-N
• XLogP: 6.58
• TPSA: 303.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.44
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (CID 163914806) is 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCC(N(C)C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)C2)[C@@H]1C)[C@@H](C)O.

What is the InChIKey of 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

The InChIKey is QVHSATDHLFIMOO-GRIKSESZSA-N. The full InChI is InChI=1S/C62H92N6O16/c1-37(2)48(31-46(70)18-12-11-13-28-68-52(72)24-25-53(68)73)58(76)65-49(19-15-27-64-59(63)77)50(71)30-43-20-22-44(23-21-43)36-81-60(78)66(9)45-26-29-67(35-45)61(79)83-51-32-47(33-54(74)75)82-55(40(51)5)39(4)17-14-16-38(3)34-62(8)57(84-62)41(6)56(80-10)42(7)69/h14,16-17,20-25,37-38,40-42,45,47-49,51,55-57,69H,11-13,15,18-19,26-36H2,1-10H3,(H,65,76)(H,74,75)(H3,63,64,77)/b16-14+,39-17+/t38-,40+,41-,42-,45?,47-,48-,49+,51-,55-,56-,57-,62-/m1/s1.

What are the key properties of 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?

2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid has a molecular weight of 1177.44 g/mol, XLogP of 6.58, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 163914806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).