ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C32H55N5O9S — CID 67600476

About ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 67600476) has the molecular formula C32H55N5O9S and a molecular weight of 685.89 g/mol. Its IUPAC name is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 67600476
• Molecular Formula: C32H55N5O9S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.37
• IUPAC Name: ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCOC(=O)CN1CCNC(CCCO)C(N(CCc2ccccc2)S(C)(=O)=O)N(CC(=O)OCC)CCN(CC(=O)OCC)CC1
• InChI: InChI=1S/C32H55N5O9S/c1-5-44-29(39)24-34-18-16-33-28(14-11-23-38)32(37(47(4,42)43)17-15-27-12-9-8-10-13-27)36(26-31(41)46-7-3)22-21-35(20-19-34)25-30(40)45-6-2/h8-10,12-13,28,32-33,38H,5-7,11,14-26H2,1-4H3
• InChIKey: BBRISDUALXGESJ-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 158.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 67600476) is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCNC(CCCO)C(N(CCc2ccccc2)S(C)(=O)=O)N(CC(=O)OCC)CCN(CC(=O)OCC)CC1.

What is the InChIKey of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is BBRISDUALXGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N5O9S/c1-5-44-29(39)24-34-18-16-33-28(14-11-23-38)32(37(47(4,42)43)17-15-27-12-9-8-10-13-27)36(26-31(41)46-7-3)22-21-35(20-19-34)25-30(40)45-6-2/h8-10,12-13,28,32-33,38H,5-7,11,14-26H2,1-4H3.

What are the key properties of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 685.89 g/mol, XLogP of 0.16, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-9-(3-hydroxypropyl)-8-[methylsulfonyl(2-phenylethyl)amino]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 67600476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).