tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C35H67N5O8 — CID 130357781

About tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 130357781) has the molecular formula C35H67N5O8 and a molecular weight of 685.95 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 130357781
• Molecular Formula: C35H67N5O8
• Molecular Weight: 685.95 g/mol
• Exact Mass: 685.50
• IUPAC Name: tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCC(C)(CO)CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C35H67N5O8/c1-12-35(11,27-41)13-14-36-28(42)23-37-15-17-38(24-29(43)46-32(2,3)4)19-21-40(26-31(45)48-34(8,9)10)22-20-39(18-16-37)25-30(44)47-33(5,6)7/h41H,12-27H2,1-11H3,(H,36,42)
• InChIKey: KOKUELBOLYUIGU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.95
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 130357781) is tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCC(C)(CO)CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is KOKUELBOLYUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N5O8/c1-12-35(11,27-41)13-14-36-28(42)23-37-15-17-38(24-29(43)46-32(2,3)4)19-21-40(26-31(45)48-34(8,9)10)22-20-39(18-16-37)25-30(44)47-33(5,6)7/h41H,12-27H2,1-11H3,(H,36,42).

What are the key properties of tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 685.95 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[[3-(hydroxymethyl)-3-methylpentyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 130357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).