N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate

C30H70N14O6 — CID 157359601

About N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate (PubChem CID 157359601) has the molecular formula C30H70N14O6 and a molecular weight of 722.98 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate
• PubChem CID: 157359601
• Molecular Formula: C30H70N14O6
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.56
• IUPAC Name: N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate
• SMILES: C=CC(=O)OC.NCCN.NCCN.NCCNC(=O)CCN(CCC(=O)NCCN)CCN(CCC(=O)NCCN)CCC(=O)NCCN
• InChI: InChI=1S/C22H48N10O4.C4H6O2.2C2H8N2/c23-5-9-27-19(33)1-13-31(14-2-20(34)28-10-6-24)17-18-32(15-3-21(35)29-11-7-25)16-4-22(36)30-12-8-26;1-3-4(5)6-2;2*3-1-2-4/h1-18,23-26H2,(H,27,33)(H,28,34)(H,29,35)(H,30,36);3H,1H2,2H3;2*1-4H2
• InChIKey: BIMCMRFAFUPVBT-UHFFFAOYSA-N
• XLogP: -6.40
• TPSA: 357.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	-6.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate?

The IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate (CID 157359601) is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate.

What is the SMILES notation for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate?

The canonical SMILES for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate is C=CC(=O)OC.NCCN.NCCN.NCCNC(=O)CCN(CCC(=O)NCCN)CCN(CCC(=O)NCCN)CCC(=O)NCCN.

What is the InChIKey of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate?

The InChIKey is BIMCMRFAFUPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N10O4.C4H6O2.2C2H8N2/c23-5-9-27-19(33)1-13-31(14-2-20(34)28-10-6-24)17-18-32(15-3-21(35)29-11-7-25)16-4-22(36)30-12-8-26;1-3-4(5)6-2;2*3-1-2-4/h1-18,23-26H2,(H,27,33)(H,28,34)(H,29,35)(H,30,36);3H,1H2,2H3;2*1-4H2.

What are the key properties of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate?

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate has a molecular weight of 722.98 g/mol, XLogP of -6.40, 26 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate is sourced from PubChem (CID 157359601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).