methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate

C44H85N17O12 — CID 59281720

About methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate

methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate (PubChem CID 59281720) has the molecular formula C44H85N17O12 and a molecular weight of 1044.27 g/mol. Its IUPAC name is methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate
• PubChem CID: 59281720
• Molecular Formula: C44H85N17O12
• Molecular Weight: 1044.27 g/mol
• Exact Mass: 1043.66
• IUPAC Name: methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate
• SMILES: COC(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCN(CCC(=O)N(CCC(=O)NCCC(=O)NCCN)CCC(=O)NCCC(=O)NCCN)CCN(CCC(=O)NCCN)CCC(=O)NCCN
• InChI: InChI=1S/C44H85N17O12/c1-73-44(72)58-25-24-57-37(65)5-16-49-34(62)2-17-50-38(66)6-28-60(33-32-59(26-7-39(67)55-22-14-47)27-8-40(68)56-23-15-48)29-11-43(71)61(30-9-41(69)51-18-3-35(63)53-20-12-45)31-10-42(70)52-19-4-36(64)54-21-13-46/h2-33,45-48H2,1H3,(H,49,62)(H,50,66)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,57,65)(H,58,72)
• InChIKey: VHPNSLMRCMTFDD-UHFFFAOYSA-N
• XLogP: -7.44
• TPSA: 431.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.27
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate (CID 59281720) is methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate is COC(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCN(CCC(=O)N(CCC(=O)NCCC(=O)NCCN)CCC(=O)NCCC(=O)NCCN)CCN(CCC(=O)NCCN)CCC(=O)NCCN.

What is the InChIKey of methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate?

The InChIKey is VHPNSLMRCMTFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85N17O12/c1-73-44(72)58-25-24-57-37(65)5-16-49-34(62)2-17-50-38(66)6-28-60(33-32-59(26-7-39(67)55-22-14-47)27-8-40(68)56-23-15-48)29-11-43(71)61(30-9-41(69)51-18-3-35(63)53-20-12-45)31-10-42(70)52-19-4-36(64)54-21-13-46/h2-33,45-48H2,1H3,(H,49,62)(H,50,66)(H,51,69)(H,52,70)(H,53,63)(H,54,64)(H,55,67)(H,56,68)(H,57,65)(H,58,72).

What are the key properties of methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate?

methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate has a molecular weight of 1044.27 g/mol, XLogP of -7.44, 44 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[3-[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[3-[bis[3-[[3-(2-aminoethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]propanoylamino]propanoylamino]propanoylamino]ethyl]carbamate is sourced from PubChem (CID 59281720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).