[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate

C70H110N6O15 — CID 163904229

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate (PubChem CID 163904229) has the molecular formula C70H110N6O15 and a molecular weight of 1275.68 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate
• PubChem CID: 163904229
• Molecular Formula: C70H110N6O15
• Molecular Weight: 1275.68 g/mol
• Exact Mass: 1274.80
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate
• SMILES: CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)C2CCN(C)C2)cc1.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](CCC(=O)CCCCCOC(C)=O)CC[C@@H]1C)[C@@H](C)O
• InChI: InChI=1S/C37H54N6O8.C33H56O7/c1-25(2)30(22-29(44)9-6-5-7-19-43-33(46)15-16-34(43)47)35(48)40-31(10-8-18-39-36(38)49)32(45)21-26-11-13-27(14-12-26)24-51-37(50)42(4)28-17-20-41(3)23-28;1-22(21-33(7)32(40-33)25(4)31(37-8)26(5)34)13-12-14-23(2)30-24(3)16-18-29(39-30)19-17-28(36)15-10-9-11-20-38-27(6)35/h11-16,25,28,30-31H,5-10,17-24H2,1-4H3,(H,40,48)(H3,38,39,49);12-14,22,24-26,29-32,34H,9-11,15-21H2,1-8H3/b;13-12+,23-14+/t28?,30-,31-;22-,24+,25-,26-,29-,30-,31-,32-,33-/m01/s1
• InChIKey: QMNABWXQBIZEAY-XEDKHDTQSA-N
• XLogP: 9.08
• TPSA: 283.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.68
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate (CID 163904229) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate is CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)C2CCN(C)C2)cc1.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](CCC(=O)CCCCCOC(C)=O)CC[C@@H]1C)[C@@H](C)O.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate?

The InChIKey is QMNABWXQBIZEAY-XEDKHDTQSA-N. The full InChI is InChI=1S/C37H54N6O8.C33H56O7/c1-25(2)30(22-29(44)9-6-5-7-19-43-33(46)15-16-34(43)47)35(48)40-31(10-8-18-39-36(38)49)32(45)21-26-11-13-27(14-12-26)24-51-37(50)42(4)28-17-20-41(3)23-28;1-22(21-33(7)32(40-33)25(4)31(37-8)26(5)34)13-12-14-23(2)30-24(3)16-18-29(39-30)19-17-28(36)15-10-9-11-20-38-27(6)35/h11-16,25,28,30-31H,5-10,17-24H2,1-4H3,(H,40,48)(H3,38,39,49);12-14,22,24-26,29-32,34H,9-11,15-21H2,1-8H3/b;13-12+,23-14+/t28?,30-,31-;22-,24+,25-,26-,29-,30-,31-,32-,33-/m01/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate has a molecular weight of 1275.68 g/mol, XLogP of 9.08, 39 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(2R,5S,6S)-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]-6-oxooctyl] acetate is sourced from PubChem (CID 163904229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).