N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C57H67N7O14 — CID 146450683

About N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 146450683) has the molecular formula C57H67N7O14 and a molecular weight of 1074.20 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 146450683
• Molecular Formula: C57H67N7O14
• Molecular Weight: 1074.20 g/mol
• Exact Mass: 1073.47
• IUPAC Name: N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C=C1C[C@H]2CNc3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5CN6)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C57H67N7O14/c1-37-22-42-31-60-46-29-50(48(71-3)27-44(46)56(69)63(42)33-37)77-35-40-24-39(25-41(26-40)36-78-51-30-47-45(28-49(51)72-4)57(70)64-34-38(2)23-43(64)32-61-47)6-5-11-58-53(66)10-14-73-16-18-75-20-21-76-19-17-74-15-12-59-52(65)9-13-62-54(67)7-8-55(62)68/h7-8,24-30,42-43,60-61H,1-2,9-23,31-36H2,3-4H3,(H,58,66)(H,59,65)/t42-,43-/m0/s1
• InChIKey: ADQGMWWPXPXJKL-MJPWBCPGSA-N
• XLogP: 3.61
• TPSA: 234.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.20
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 146450683) is N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C=C1C[C@H]2CNc3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5CN6)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is ADQGMWWPXPXJKL-MJPWBCPGSA-N. The full InChI is InChI=1S/C57H67N7O14/c1-37-22-42-31-60-46-29-50(48(71-3)27-44(46)56(69)63(42)33-37)77-35-40-24-39(25-41(26-40)36-78-51-30-47-45(28-49(51)72-4)57(70)64-34-38(2)23-43(64)32-61-47)6-5-11-58-53(66)10-14-73-16-18-75-20-21-76-19-17-74-15-12-59-52(65)9-13-62-54(67)7-8-55(62)68/h7-8,24-30,42-43,60-61H,1-2,9-23,31-36H2,3-4H3,(H,58,66)(H,59,65)/t42-,43-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1074.20 g/mol, XLogP of 3.61, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 146450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).