2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C43H58N10O10 — CID 176864138

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176864138) has the molecular formula C43H58N10O10 and a molecular weight of 875.00 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176864138
• Molecular Formula: C43H58N10O10
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.43
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CC4CN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4C3)cc12
• InChI: InChI=1S/C43H58N10O10/c44-19-32-16-29-17-37(29)53(32)38(54)20-46-43(62)34-4-5-45-36-3-2-33(18-35(34)36)63-15-1-6-51-21-30-23-52(24-31(30)22-51)39(55)25-47-7-9-48(26-40(56)57)11-13-50(28-42(60)61)14-12-49(10-8-47)27-41(58)59/h2-5,18,29-32,37H,1,6-17,20-28H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t29-,30?,31?,32+,37+/m1/s1
• InChIKey: IWNVUHAIXWAJGD-DMFLPFHXSA-N
• XLogP: -0.89
• TPSA: 243.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176864138) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CC4CN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4C3)cc12.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IWNVUHAIXWAJGD-DMFLPFHXSA-N. The full InChI is InChI=1S/C43H58N10O10/c44-19-32-16-29-17-37(29)53(32)38(54)20-46-43(62)34-4-5-45-36-3-2-33(18-35(34)36)63-15-1-6-51-21-30-23-52(24-31(30)22-51)39(55)25-47-7-9-48(26-40(56)57)11-13-50(28-42(60)61)14-12-49(10-8-47)27-41(58)59/h2-5,18,29-32,37H,1,6-17,20-28H2,(H,46,62)(H,56,57)(H,58,59)(H,60,61)/t29-,30?,31?,32+,37+/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 875.00 g/mol, XLogP of -0.89, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[3-[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176864138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).