N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

C62H94N10O17 — CID 146434358

About N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 146434358) has the molecular formula C62H94N10O17 and a molecular weight of 1251.49 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 146434358
• Molecular Formula: C62H94N10O17
• Molecular Weight: 1251.49 g/mol
• Exact Mass: 1250.68
• IUPAC Name: N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: C=C1C[C@@H](CCC(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)cc2N)C1
• InChI: InChI=1S/C62H94N10O17/c1-38(2)56(68-53(74)14-20-84-24-26-86-22-16-63)58(77)66-34-43(73)13-12-42-28-40(5)36-70(42)60(79)44-30-49(82-7)51(32-46(44)65)88-18-10-9-11-19-89-52-33-47-45(31-50(52)83-8)61(80)71-37-41(6)29-48(71)62(81)72(47)55(76)35-67-59(78)57(39(3)4)69-54(75)15-21-85-25-27-87-23-17-64/h30-33,38-39,42,48,56-57,62,81H,5-6,9-29,34-37,63-65H2,1-4,7-8H3,(H,66,77)(H,67,78)(H,68,74)(H,69,75)/t42-,48+,56?,57?,62+/m1/s1
• InChIKey: XGGFLDRHPMEPSR-GYUIWLIBSA-N
• XLogP: 1.75
• TPSA: 366.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.49
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (CID 146434358) is N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is C=C1C[C@@H](CCC(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)cc2N)C1.

What is the InChIKey of N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is XGGFLDRHPMEPSR-GYUIWLIBSA-N. The full InChI is InChI=1S/C62H94N10O17/c1-38(2)56(68-53(74)14-20-84-24-26-86-22-16-63)58(77)66-34-43(73)13-12-42-28-40(5)36-70(42)60(79)44-30-49(82-7)51(32-46(44)65)88-18-10-9-11-19-89-52-33-47-45(31-50(52)83-8)61(80)71-37-41(6)29-48(71)62(81)72(47)55(76)35-67-59(78)57(39(3)4)69-54(75)15-21-85-25-27-87-23-17-64/h30-33,38-39,42,48,56-57,62,81H,5-6,9-29,34-37,63-65H2,1-4,7-8H3,(H,66,77)(H,67,78)(H,68,74)(H,69,75)/t42-,48+,56?,57?,62+/m1/s1.

What are the key properties of N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1251.49 g/mol, XLogP of 1.75, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-2-oxobutyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 146434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).