5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C43H69N5O14 — CID 71047042

About 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 71047042) has the molecular formula C43H69N5O14 and a molecular weight of 880.05 g/mol. Its IUPAC name is 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• PubChem CID: 71047042
• Molecular Formula: C43H69N5O14
• Molecular Weight: 880.05 g/mol
• Exact Mass: 879.48
• IUPAC Name: 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• SMILES: COC(=O)[C@H](CCCCN)NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](CCCCNC(=O)C1OC(C)(C)OC1C1OC(C)(C)OC1C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H69N5O14/c1-40(2,3)57-26-20-18-25(19-21-26)24-29(35(50)46-28(38(54)56-11)17-12-14-22-44)47-34(49)27(48-39(55)62-41(4,5)6)16-13-15-23-45-36(51)32-30(58-42(7,8)60-32)31-33(37(52)53)61-43(9,10)59-31/h18-21,27-33H,12-17,22-24,44H2,1-11H3,(H,45,51)(H,46,50)(H,47,49)(H,48,55)(H,52,53)/t27-,28-,29?,30?,31?,32?,33?/m0/s1
• InChIKey: ZKJMQPZWYTZQMH-RGZGVLNNSA-N
• XLogP: 2.98
• TPSA: 261.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.05
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The IUPAC name of 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 71047042) is 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

What is the SMILES notation for 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The canonical SMILES for 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is COC(=O)[C@H](CCCCN)NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](CCCCNC(=O)C1OC(C)(C)OC1C1OC(C)(C)OC1C(=O)O)NC(=O)OC(C)(C)C.

What is the InChIKey of 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The InChIKey is ZKJMQPZWYTZQMH-RGZGVLNNSA-N. The full InChI is InChI=1S/C43H69N5O14/c1-40(2,3)57-26-20-18-25(19-21-26)24-29(35(50)46-28(38(54)56-11)17-12-14-22-44)47-34(49)27(48-39(55)62-41(4,5)6)16-13-15-23-45-36(51)32-30(58-42(7,8)60-32)31-33(37(52)53)61-43(9,10)59-31/h18-21,27-33H,12-17,22-24,44H2,1-11H3,(H,45,51)(H,46,50)(H,47,49)(H,48,55)(H,52,53)/t27-,28-,29?,30?,31?,32?,33?/m0/s1.

What are the key properties of 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 880.05 g/mol, XLogP of 2.98, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 71047042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).