2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid

C42H66N6O8 — CID 143930417

About 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid

2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid (PubChem CID 143930417) has the molecular formula C42H66N6O8 and a molecular weight of 783.02 g/mol. Its IUPAC name is 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid
• PubChem CID: 143930417
• Molecular Formula: C42H66N6O8
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.49
• IUPAC Name: 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid
• SMILES: [H]/N=C(\C)C1CC(O)C2C(CC[C@@]3(C)C2CC[C@@H]3C(C)CCC(=O)Nc2ccc(CC(CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)NCC(=O)O)cc2)C1
• InChI: InChI=1S/C42H66N6O8/c1-27(34-9-10-35-41-30(12-13-42(34,35)3)21-31(28(2)43)22-36(41)49)4-11-37(50)45-32-7-5-29(6-8-32)20-33(44-23-38(51)52)24-46-14-16-47(25-39(53)54)18-19-48(17-15-46)26-40(55)56/h5-8,27,30-31,33-36,41,43-44,49H,4,9-26H2,1-3H3,(H,45,50)(H,51,52)(H,53,54)(H,55,56)/b43-28+/t27?,30?,31?,33?,34-,35?,36?,41?,42-/m1/s1
• InChIKey: CWPHRWCQLSDXML-XURXCSIWSA-N
• XLogP: 3.58
• TPSA: 206.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid (CID 143930417) is 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid is [H]/N=C(\C)C1CC(O)C2C(CC[C@@]3(C)C2CC[C@@H]3C(C)CCC(=O)Nc2ccc(CC(CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)NCC(=O)O)cc2)C1.

What is the InChIKey of 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid?

The InChIKey is CWPHRWCQLSDXML-XURXCSIWSA-N. The full InChI is InChI=1S/C42H66N6O8/c1-27(34-9-10-35-41-30(12-13-42(34,35)3)21-31(28(2)43)22-36(41)49)4-11-37(50)45-32-7-5-29(6-8-32)20-33(44-23-38(51)52)24-46-14-16-47(25-39(53)54)18-19-48(17-15-46)26-40(55)56/h5-8,27,30-31,33-36,41,43-44,49H,4,9-26H2,1-3H3,(H,45,50)(H,51,52)(H,53,54)(H,55,56)/b43-28+/t27?,30?,31?,33?,34-,35?,36?,41?,42-/m1/s1.

What are the key properties of 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid?

2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid has a molecular weight of 783.02 g/mol, XLogP of 3.58, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[4-[(3R,3aR,9R)-7-ethanimidoyl-9-hydroxy-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]pentanoylamino]phenyl]-3-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]propan-2-yl]amino]acetic acid is sourced from PubChem (CID 143930417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).