2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C50H76F2N10O14 — CID 175623591

About 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175623591) has the molecular formula C50H76F2N10O14 and a molecular weight of 1079.21 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175623591
• Molecular Formula: C50H76F2N10O14
• Molecular Weight: 1079.21 g/mol
• Exact Mass: 1078.55
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COCCOCCNC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C)NC1=O)C2
• InChI: InChI=1S/C50H76F2N10O14/c1-34-26-50(51,52)33-62(34)49(74)40-24-37(47(72)56-40)25-43(65)61-27-36-7-5-6-35(38(36)28-61)9-10-41(63)55-39(48(73)54-12-21-76-23-22-75-2)8-3-4-11-53-42(64)29-57-13-15-58(30-44(66)67)17-19-60(32-46(70)71)20-18-59(16-14-57)31-45(68)69/h5-7,34,37,39-40H,3-4,8-33H2,1-2H3,(H,53,64)(H,54,73)(H,55,63)(H,56,72)(H,66,67)(H,68,69)(H,70,71)/t34-,37+,39?,40+/m1/s1
• InChIKey: AKGLZNPFNGUKAH-NDHJMVKZSA-N
• XLogP: -1.36
• TPSA: 300.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.21
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175623591) is 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]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-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COCCOCCNC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C)NC1=O)C2.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is AKGLZNPFNGUKAH-NDHJMVKZSA-N. The full InChI is InChI=1S/C50H76F2N10O14/c1-34-26-50(51,52)33-62(34)49(74)40-24-37(47(72)56-40)25-43(65)61-27-36-7-5-6-35(38(36)28-61)9-10-41(63)55-39(48(73)54-12-21-76-23-22-75-2)8-3-4-11-53-42(64)29-57-13-15-58(30-44(66)67)17-19-60(32-46(70)71)20-18-59(16-14-57)31-45(68)69/h5-7,34,37,39-40H,3-4,8-33H2,1-2H3,(H,53,64)(H,54,73)(H,55,63)(H,56,72)(H,66,67)(H,68,69)(H,70,71)/t34-,37+,39?,40+/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1079.21 g/mol, XLogP of -1.36, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175623591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).