tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

C67H117N9O18 — CID 135135615

About tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (PubChem CID 135135615) has the molecular formula C67H117N9O18 and a molecular weight of 1336.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
• PubChem CID: 135135615
• Molecular Formula: C67H117N9O18
• Molecular Weight: 1336.72 g/mol
• Exact Mass: 1335.85
• IUPAC Name: tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)COCCOCCOCCOCCNC(=O)CCC(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C67H117N9O18/c1-19-46(6)58(51(87-17)42-54(79)76-32-23-26-50(76)60(88-18)47(7)61(82)71-48(8)59(81)49-24-21-20-22-25-49)74(16)63(84)56(44(2)3)72-62(83)57(45(4)5)73(15)55(80)43-92-41-40-91-39-38-90-37-36-89-35-31-68-52(77)27-28-53(78)75(33-29-69-64(85)93-66(9,10)11)34-30-70-65(86)94-67(12,13)14/h20-22,24-25,44-48,50-51,56-60,81H,19,23,26-43H2,1-18H3,(H,68,77)(H,69,85)(H,70,86)(H,71,82)(H,72,83)/t46?,47?,48-,50?,51?,56-,57?,58?,59-,60?/m0/s1
• InChIKey: DHDXQLSDQQVCPR-WPCGXQARSA-N
• XLogP: 4.61
• TPSA: 320.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (CID 135135615) is tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)COCCOCCOCCOCCNC(=O)CCC(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?

The InChIKey is DHDXQLSDQQVCPR-WPCGXQARSA-N. The full InChI is InChI=1S/C67H117N9O18/c1-19-46(6)58(51(87-17)42-54(79)76-32-23-26-50(76)60(88-18)47(7)61(82)71-48(8)59(81)49-24-21-20-22-25-49)74(16)63(84)56(44(2)3)72-62(83)57(45(4)5)73(15)55(80)43-92-41-40-91-39-38-90-37-36-89-35-31-68-52(77)27-28-53(78)75(33-29-69-64(85)93-66(9,10)11)34-30-70-65(86)94-67(12,13)14/h20-22,24-25,44-48,50-51,56-60,81H,19,23,26-43H2,1-18H3,(H,68,77)(H,69,85)(H,70,86)(H,71,82)(H,72,83)/t46?,47?,48-,50?,51?,56-,57?,58?,59-,60?/m0/s1.

What are the key properties of tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 1336.72 g/mol, XLogP of 4.61, 43 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 135135615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).