2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C31H55N9O9 — CID 171639492

About 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639492) has the molecular formula C31H55N9O9 and a molecular weight of 697.84 g/mol. Its IUPAC name is 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639492
• Molecular Formula: C31H55N9O9
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.41
• IUPAC Name: 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCCNc1c(NCCNC(=O)C(CN)NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O
• InChI: InChI=1S/C31H55N9O9/c1-22(2)5-3-4-6-33-27-28(30(48)29(27)47)34-7-8-35-31(49)23(17-32)36-21-40-15-13-38(19-25(43)44)11-9-37(18-24(41)42)10-12-39(14-16-40)20-26(45)46/h22-23,33-34,36H,3-21,32H2,1-2H3,(H,35,49)(H,41,42)(H,43,44)(H,45,46)
• InChIKey: VCTCJBBLBLRNGQ-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 250.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639492) is 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCCNc1c(NCCNC(=O)C(CN)NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.

What is the InChIKey of 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is VCTCJBBLBLRNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N9O9/c1-22(2)5-3-4-6-33-27-28(30(48)29(27)47)34-7-8-35-31(49)23(17-32)36-21-40-15-13-38(19-25(43)44)11-9-37(18-24(41)42)10-12-39(14-16-40)20-26(45)46/h22-23,33-34,36H,3-21,32H2,1-2H3,(H,35,49)(H,41,42)(H,43,44)(H,45,46).

What are the key properties of 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 697.84 g/mol, XLogP of -2.60, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).