[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

C65H87N9O19 — CID 87402172

About [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate

[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (PubChem CID 87402172) has the molecular formula C65H87N9O19 and a molecular weight of 1298.45 g/mol. Its IUPAC name is [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• PubChem CID: 87402172
• Molecular Formula: C65H87N9O19
• Molecular Weight: 1298.45 g/mol
• Exact Mass: 1297.61
• IUPAC Name: [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
• SMILES: C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc3)c(C(=O)N3CC(=C)CC3COC(C)=O)cc2OC)c(OC)cc1C(=O)N1CC(=C)CC1COC(C)=O
• InChI: InChI=1S/C65H87N9O19/c1-13-24-89-62(82)70-50-31-54(52(85-11)29-47(50)59(79)73-33-39(4)27-45(73)36-90-41(6)75)87-25-15-14-16-26-88-55-32-51(48(30-53(55)86-12)60(80)74-34-40(5)28-46(74)37-91-42(7)76)71-63(83)92-35-43-19-21-44(22-20-43)68-57(77)49(18-17-23-67-61(66)81)69-58(78)56(38(2)3)72-64(84)93-65(8,9)10/h13,19-22,29-32,38,45-46,49,56H,1,4-5,14-18,23-28,33-37H2,2-3,6-12H3,(H,68,77)(H,69,78)(H,70,82)(H,71,83)(H,72,84)(H3,66,67,81)
• InChIKey: WRTSGOULFGZNCS-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 358.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.45
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The IUPAC name of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate (CID 87402172) is [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc3)c(C(=O)N3CC(=C)CC3COC(C)=O)cc2OC)c(OC)cc1C(=O)N1CC(=C)CC1COC(C)=O.

What is the InChIKey of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

The InChIKey is WRTSGOULFGZNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H87N9O19/c1-13-24-89-62(82)70-50-31-54(52(85-11)29-47(50)59(79)73-33-39(4)27-45(73)36-90-41(6)75)87-25-15-14-16-26-88-55-32-51(48(30-53(55)86-12)60(80)74-34-40(5)28-46(74)37-91-42(7)76)71-63(83)92-35-43-19-21-44(22-20-43)68-57(77)49(18-17-23-67-61(66)81)69-58(78)56(38(2)3)72-64(84)93-65(8,9)10/h13,19-22,29-32,38,45-46,49,56H,1,4-5,14-18,23-28,33-37H2,2-3,6-12H3,(H,68,77)(H,69,78)(H,70,82)(H,71,83)(H,72,84)(H3,66,67,81).

What are the key properties of [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate?

[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate has a molecular weight of 1298.45 g/mol, XLogP of 7.90, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 87402172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).