methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate

C35H56N6O10 — CID 158329847

About methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate

methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate (PubChem CID 158329847) has the molecular formula C35H56N6O10 and a molecular weight of 720.86 g/mol. Its IUPAC name is methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 158329847
• Molecular Formula: C35H56N6O10
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.41
• IUPAC Name: methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CN)cc2)C(C)C)C(C)C1
• InChI: InChI=1S/C35H56N6O10/c1-23(2)32(29(42)19-26(6-5-12-38-35(37)47)33(45)39-28-9-7-25(20-36)8-10-28)40-30(43)21-50-16-14-49-15-17-51-22-31(44)41-13-11-27(18-24(41)3)34(46)48-4/h7-10,23-24,26-27,32H,5-6,11-22,36H2,1-4H3,(H,39,45)(H,40,43)(H3,37,38,47)/t24?,26-,27?,32+/m1/s1
• InChIKey: HLXTUALVPRCKGL-QYHJUYDMSA-N
• XLogP: 1.10
• TPSA: 230.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate (CID 158329847) is methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CN)cc2)C(C)C)C(C)C1.

What is the InChIKey of methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is HLXTUALVPRCKGL-QYHJUYDMSA-N. The full InChI is InChI=1S/C35H56N6O10/c1-23(2)32(29(42)19-26(6-5-12-38-35(37)47)33(45)39-28-9-7-25(20-36)8-10-28)40-30(43)21-50-16-14-49-15-17-51-22-31(44)41-13-11-27(18-24(41)3)34(46)48-4/h7-10,23-24,26-27,32H,5-6,11-22,36H2,1-4H3,(H,39,45)(H,40,43)(H3,37,38,47)/t24?,26-,27?,32+/m1/s1.

What are the key properties of methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate?

methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 720.86 g/mol, XLogP of 1.10, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-(aminomethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158329847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).