[9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate

C59H82N6O13 — CID 158914041

About [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate

[9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate (PubChem CID 158914041) has the molecular formula C59H82N6O13 and a molecular weight of 1083.33 g/mol. Its IUPAC name is [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate.

Molecular Properties

• Compound Name: [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate
• PubChem CID: 158914041
• Molecular Formula: C59H82N6O13
• Molecular Weight: 1083.33 g/mol
• Exact Mass: 1082.59
• IUPAC Name: [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate
• SMILES: Cc1ccc(CO)c(CC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCCC(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)c1
• InChI: InChI=1S/C59H82N6O13/c1-40(2)56(53(68)34-43(15-14-31-61-58(60)72)57(71)62-46-23-20-42(21-24-46)39-76-59(73)78-51-28-25-47(26-29-51)65(74)75)63-54(69)30-27-50(67)18-11-9-7-5-4-6-8-10-12-32-64-48-16-13-17-49(64)37-52(36-48)77-55(70)35-45-33-41(3)19-22-44(45)38-66/h19-26,28-29,33,40,43,48-49,52,56,66H,4-18,27,30-32,34-39H2,1-3H3,(H,62,71)(H,63,69)(H3,60,61,72)/t43-,48?,49?,52?,56+/m1/s1
• InChIKey: KWQWKAQQQFQKDS-VJRDZOQOSA-N
• XLogP: 9.64
• TPSA: 275.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.33
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The IUPAC name of [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate (CID 158914041) is [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate.

What is the SMILES notation for [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The canonical SMILES for [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate is Cc1ccc(CO)c(CC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCCC(=O)CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)c1.

What is the InChIKey of [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The InChIKey is KWQWKAQQQFQKDS-VJRDZOQOSA-N. The full InChI is InChI=1S/C59H82N6O13/c1-40(2)56(53(68)34-43(15-14-31-61-58(60)72)57(71)62-46-23-20-42(21-24-46)39-76-59(73)78-51-28-25-47(26-29-51)65(74)75)63-54(69)30-27-50(67)18-11-9-7-5-4-6-8-10-12-32-64-48-16-13-17-49(64)37-52(36-48)77-55(70)35-45-33-41(3)19-22-44(45)38-66/h19-26,28-29,33,40,43,48-49,52,56,66H,4-18,27,30-32,34-39H2,1-3H3,(H,62,71)(H,63,69)(H3,60,61,72)/t43-,48?,49?,52?,56+/m1/s1.

What are the key properties of [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

[9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate has a molecular weight of 1083.33 g/mol, XLogP of 9.64, 34 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate is sourced from PubChem (CID 158914041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).