(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine

C24H53N9O8 — CID 178131525

About (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine

(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine (PubChem CID 178131525) has the molecular formula C24H53N9O8 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine.

Molecular Properties

• Compound Name: (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine
• PubChem CID: 178131525
• Molecular Formula: C24H53N9O8
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.40
• IUPAC Name: (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine
• SMILES: CCN.CCN.CCN.NCC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N=O)CC1
• InChI: InChI=1S/C18H32N6O8.3C2H7N/c19-2-1-14(18(30)31)24-9-7-21(11-15(25)20-32)3-4-22(12-16(26)27)5-6-23(8-10-24)13-17(28)29;3*1-2-3/h14H,1-13,19H2,(H,26,27)(H,28,29)(H,30,31);3*2-3H2,1H3/t14-;;;/m1.../s1
• InChIKey: WEPNUNKFXWVNEE-XJCLVHIMSA-N
• XLogP: -2.63
• TPSA: 275.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine?

The IUPAC name of (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine (CID 178131525) is (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine.

What is the SMILES notation for (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine?

The canonical SMILES for (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine is CCN.CCN.CCN.NCC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N=O)CC1.

What is the InChIKey of (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine?

The InChIKey is WEPNUNKFXWVNEE-XJCLVHIMSA-N. The full InChI is InChI=1S/C18H32N6O8.3C2H7N/c19-2-1-14(18(30)31)24-9-7-21(11-15(25)20-32)3-4-22(12-16(26)27)5-6-23(8-10-24)13-17(28)29;3*1-2-3/h14H,1-13,19H2,(H,26,27)(H,28,29)(H,30,31);3*2-3H2,1H3/t14-;;;/m1.../s1.

What are the key properties of (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine?

(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine has a molecular weight of 595.74 g/mol, XLogP of -2.63, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine is sourced from PubChem (CID 178131525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).