1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide

C64H109N13O11 — CID 146248088

About 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide

1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide (PubChem CID 146248088) has the molecular formula C64H109N13O11 and a molecular weight of 1236.66 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide
• PubChem CID: 146248088
• Molecular Formula: C64H109N13O11
• Molecular Weight: 1236.66 g/mol
• Exact Mass: 1235.84
• IUPAC Name: 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide
• SMILES: CCCCCCCNC(=O)C1CCN(C(=O)CCC(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(C[C@@H](CN=[N+]=[N-])NC(=O)C(C)C(OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc2)C(C)C)CC1
• InChI: InChI=1S/C64H109N13O11/c1-16-18-19-20-21-32-66-61(83)46-30-34-76(35-31-46)53(80)29-28-51(78)71-55(40(3)4)62(84)67-39-52(79)69-47-26-24-45(25-27-47)36-48(38-68-73-65)70-60(82)44(10)59(88-15)49-23-22-33-77(49)54(81)37-50(87-14)58(43(9)17-2)75(13)64(86)56(41(5)6)72-63(85)57(42(7)8)74(11)12/h24-27,40-44,46,48-50,55-59H,16-23,28-39H2,1-15H3,(H,66,83)(H,67,84)(H,69,79)(H,70,82)(H,71,78)(H,72,85)/t43-,44?,48-,49-,50+,55-,56-,57-,58?,59?/m0/s1
• InChIKey: YYOCZAVFIRAUFO-BBVROEMISA-N
• XLogP: 5.97
• TPSA: 305.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide (CID 146248088) is 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide is CCCCCCCNC(=O)C1CCN(C(=O)CCC(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(C[C@@H](CN=[N+]=[N-])NC(=O)C(C)C(OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc2)C(C)C)CC1.

What is the InChIKey of 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide?

The InChIKey is YYOCZAVFIRAUFO-BBVROEMISA-N. The full InChI is InChI=1S/C64H109N13O11/c1-16-18-19-20-21-32-66-61(83)46-30-34-76(35-31-46)53(80)29-28-51(78)71-55(40(3)4)62(84)67-39-52(79)69-47-26-24-45(25-27-47)36-48(38-68-73-65)70-60(82)44(10)59(88-15)49-23-22-33-77(49)54(81)37-50(87-14)58(43(9)17-2)75(13)64(86)56(41(5)6)72-63(85)57(42(7)8)74(11)12/h24-27,40-44,46,48-50,55-59H,16-23,28-39H2,1-15H3,(H,66,83)(H,67,84)(H,69,79)(H,70,82)(H,71,78)(H,72,85)/t43-,44?,48-,49-,50+,55-,56-,57-,58?,59?/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide?

1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide has a molecular weight of 1236.66 g/mol, XLogP of 5.97, 38 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[[2-[4-[(2S)-3-azido-2-[[3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 146248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).