2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C47H66F2N10O12 — CID 169171916

About 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 169171916) has the molecular formula C47H66F2N10O12 and a molecular weight of 1001.10 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 169171916
• Molecular Formula: C47H66F2N10O12
• Molecular Weight: 1001.10 g/mol
• Exact Mass: 1000.48
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)C(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)NC(C)(CC)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C47H66F2N10O12/c1-4-38(60)37(54-46(3,5-2)39(61)27-55-13-15-56(28-42(64)65)17-19-58(30-44(68)69)20-18-57(16-14-55)29-43(66)67)23-40(62)52-11-6-7-21-71-33-8-9-36-35(22-33)34(10-12-51-36)45(70)53-26-41(63)59-31-47(48,49)24-32(59)25-50/h8-10,12,22,32,37,54H,4-7,11,13-21,23-24,26-31H2,1-3H3,(H,52,62)(H,53,70)(H,64,65)(H,66,67)(H,68,69)/t32-,37?,46?/m0/s1
• InChIKey: QMQLVGZEFSQIHA-YFTUNCIOSA-N
• XLogP: 0.54
• TPSA: 295.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.10
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 169171916) is 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)C(CC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)NC(C)(CC)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QMQLVGZEFSQIHA-YFTUNCIOSA-N. The full InChI is InChI=1S/C47H66F2N10O12/c1-4-38(60)37(54-46(3,5-2)39(61)27-55-13-15-56(28-42(64)65)17-19-58(30-44(68)69)20-18-57(16-14-55)29-43(66)67)23-40(62)52-11-6-7-21-71-33-8-9-36-35(22-33)34(10-12-51-36)45(70)53-26-41(63)59-31-47(48,49)24-32(59)25-50/h8-10,12,22,32,37,54H,4-7,11,13-21,23-24,26-31H2,1-3H3,(H,52,62)(H,53,70)(H,64,65)(H,66,67)(H,68,69)/t32-,37?,46?/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1001.10 g/mol, XLogP of 0.54, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 169171916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).