methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

C65H83N11O14 — CID 170162539

About methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 170162539) has the molecular formula C65H83N11O14 and a molecular weight of 1242.44 g/mol. Its IUPAC name is methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 170162539
• Molecular Formula: C65H83N11O14
• Molecular Weight: 1242.44 g/mol
• Exact Mass: 1241.61
• IUPAC Name: methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• SMILES: COC(=O)Cn1cc(N(CCOCCOCCOCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)C2)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O
• InChI: InChI=1S/C65H83N11O14/c1-65(2,3)90-64(85)70-52-42-73(30-27-48-21-24-53(76(48)62(52)83)60(81)69-51(23-25-55(66)77)59(80)71-58(44-14-7-5-8-15-44)45-16-9-6-10-17-45)63(84)68-28-32-87-34-36-89-37-35-88-33-31-75(49-22-26-56(78)74(41-49)43-57(79)86-4)61(82)47-19-13-29-72(40-47)54-39-67-38-46-18-11-12-20-50(46)54/h5-12,14-18,20,22,26,38-39,41,47-48,51-53,58H,13,19,21,23-25,27-37,40,42-43H2,1-4H3,(H2,66,77)(H,68,84)(H,69,81)(H,70,85)(H,71,80)/t47-,48+,51?,52-,53-/m0/s1
• InChIKey: WVPNKFMDEFJWFR-KCOMSOCHSA-N
• XLogP: 4.19
• TPSA: 304.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The IUPAC name of methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 170162539) is methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The canonical SMILES for methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cc(N(CCOCCOCCOCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)OC(C)(C)C)C2)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O.

What is the InChIKey of methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

The InChIKey is WVPNKFMDEFJWFR-KCOMSOCHSA-N. The full InChI is InChI=1S/C65H83N11O14/c1-65(2,3)90-64(85)70-52-42-73(30-27-48-21-24-53(76(48)62(52)83)60(81)69-51(23-25-55(66)77)59(80)71-58(44-14-7-5-8-15-44)45-16-9-6-10-17-45)63(84)68-28-32-87-34-36-89-37-35-88-33-31-75(49-22-26-56(78)74(41-49)43-57(79)86-4)61(82)47-19-13-29-72(40-47)54-39-67-38-46-18-11-12-20-50(46)54/h5-12,14-18,20,22,26,38-39,41,47-48,51-53,58H,13,19,21,23-25,27-37,40,42-43H2,1-4H3,(H2,66,77)(H,68,84)(H,69,81)(H,70,85)(H,71,80)/t47-,48+,51?,52-,53-/m0/s1.

What are the key properties of methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?

methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 1242.44 g/mol, XLogP of 4.19, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 170162539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).