2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C48H63FN12O12 — CID 172512870

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 172512870) has the molecular formula C48H63FN12O12 and a molecular weight of 1019.10 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 172512870
• Molecular Formula: C48H63FN12O12
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.47
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@H](CCCCNC(=O)c3ccc(F)nc3)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12
• InChI: InChI=1S/C48H63FN12O12/c49-40-10-7-33(27-54-40)46(70)52-12-2-1-6-39(56-41(62)29-57-16-18-58(30-43(64)65)20-22-60(32-45(68)69)23-21-59(19-17-57)31-44(66)67)48(72)53-13-4-24-73-35-8-9-38-37(25-35)36(11-14-51-38)47(71)55-28-42(63)61-15-3-5-34(61)26-50/h7-11,14,25,27,34,39H,1-6,12-13,15-24,28-32H2,(H,52,70)(H,53,72)(H,55,71)(H,56,62)(H,64,65)(H,66,67)(H,68,69)/t34-,39-/m0/s1
• InChIKey: MOEJCYDLLXXVGV-FPCLRPRSSA-N
• XLogP: -0.54
• TPSA: 320.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.10
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 172512870) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@H](CCCCNC(=O)c3ccc(F)nc3)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc12.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MOEJCYDLLXXVGV-FPCLRPRSSA-N. The full InChI is InChI=1S/C48H63FN12O12/c49-40-10-7-33(27-54-40)46(70)52-12-2-1-6-39(56-41(62)29-57-16-18-58(30-43(64)65)20-22-60(32-45(68)69)23-21-59(19-17-57)31-44(66)67)48(72)53-13-4-24-73-35-8-9-38-37(25-35)36(11-14-51-38)47(71)55-28-42(63)61-15-3-5-34(61)26-50/h7-11,14,25,27,34,39H,1-6,12-13,15-24,28-32H2,(H,52,70)(H,53,72)(H,55,71)(H,56,62)(H,64,65)(H,66,67)(H,68,69)/t34-,39-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1019.10 g/mol, XLogP of -0.54, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[(6-fluoropyridine-3-carbonyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 172512870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).