3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C72H66N6O9 — CID 56949850

About 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 56949850) has the molecular formula C72H66N6O9 and a molecular weight of 1159.35 g/mol. Its IUPAC name is 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 56949850
• Molecular Formula: C72H66N6O9
• Molecular Weight: 1159.35 g/mol
• Exact Mass: 1158.49
• IUPAC Name: 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2cc(CNc3c(N4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)c(=O)c3=O)cc(CNc3c(N4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)c(=O)c3=O)c2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
• InChI: InChI=1S/C72H66N6O9/c79-64-58(61(67(64)82)76-37-19-34-55(76)70(85,49-22-7-1-8-23-49)50-24-9-2-10-25-50)73-43-46-40-47(44-74-59-62(68(83)65(59)80)77-38-20-35-56(77)71(86,51-26-11-3-12-27-51)52-28-13-4-14-29-52)42-48(41-46)45-75-60-63(69(84)66(60)81)78-39-21-36-57(78)72(87,53-30-15-5-16-31-53)54-32-17-6-18-33-54/h1-18,22-33,40-42,55-57,73-75,85-87H,19-21,34-39,43-45H2/t55-,56-,57-/m0/s1
• InChIKey: UDUVZGBLUYKJBC-BSNUEQINSA-N
• XLogP: 8.03
• TPSA: 208.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.35
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 56949850) is 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is O=c1c(NCc2cc(CNc3c(N4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)c(=O)c3=O)cc(CNc3c(N4CCC[C@H]4C(O)(c4ccccc4)c4ccccc4)c(=O)c3=O)c2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O.

What is the InChIKey of 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is UDUVZGBLUYKJBC-BSNUEQINSA-N. The full InChI is InChI=1S/C72H66N6O9/c79-64-58(61(67(64)82)76-37-19-34-55(76)70(85,49-22-7-1-8-23-49)50-24-9-2-10-25-50)73-43-46-40-47(44-74-59-62(68(83)65(59)80)77-38-20-35-56(77)71(86,51-26-11-3-12-27-51)52-28-13-4-14-29-52)42-48(41-46)45-75-60-63(69(84)66(60)81)78-39-21-36-57(78)72(87,53-30-15-5-16-31-53)54-32-17-6-18-33-54/h1-18,22-33,40-42,55-57,73-75,85-87H,19-21,34-39,43-45H2/t55-,56-,57-/m0/s1.

What are the key properties of 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?

3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 1159.35 g/mol, XLogP of 8.03, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 56949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).