[(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C40H68N6O9 — CID 58900362

About [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58900362) has the molecular formula C40H68N6O9 and a molecular weight of 777.02 g/mol. Its IUPAC name is [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 58900362
• Molecular Formula: C40H68N6O9
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.50
• IUPAC Name: [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C40H68N6O9/c1-24(2)28(19-27-15-16-31(52-13)33(20-27)53-18-14-17-51-12)21-30(45-46-42)32(22-29(25(3)4)35(47)43-23-40(10,11)37(41)49)54-36(48)34(26(5)6)44-38(50)55-39(7,8)9/h15-16,20,24-26,28-30,32,34H,14,17-19,21-23H2,1-13H3,(H2,41,49)(H,43,47)(H,44,50)/t28-,29-,30-,32-,34-/m0/s1
• InChIKey: VFDDLIIESOVQLH-PLZIFBGRSA-N
• XLogP: 6.75
• TPSA: 213.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58900362) is [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is VFDDLIIESOVQLH-PLZIFBGRSA-N. The full InChI is InChI=1S/C40H68N6O9/c1-24(2)28(19-27-15-16-31(52-13)33(20-27)53-18-14-17-51-12)21-30(45-46-42)32(22-29(25(3)4)35(47)43-23-40(10,11)37(41)49)54-36(48)34(26(5)6)44-38(50)55-39(7,8)9/h15-16,20,24-26,28-30,32,34H,14,17-19,21-23H2,1-13H3,(H2,41,49)(H,43,47)(H,44,50)/t28-,29-,30-,32-,34-/m0/s1.

What are the key properties of [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 777.02 g/mol, XLogP of 6.75, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-azido-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58900362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).