1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide

C66H112F3N13O12 — CID 146429328

About 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 146429328) has the molecular formula C66H112F3N13O12 and a molecular weight of 1336.69 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide
• PubChem CID: 146429328
• Molecular Formula: C66H112F3N13O12
• Molecular Weight: 1336.69 g/mol
• Exact Mass: 1335.85
• IUPAC Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide
• SMILES: CCCNC(=O)C1CCN(CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([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)C(C(F)(F)F)C1
• InChI: InChI=1S/C66H112F3N13O12/c1-17-30-71-60(87)45-29-34-81(50(35-45)66(67,68)69)32-21-24-51(83)77-53(38(3)4)62(89)76-47(22-19-31-72-65(70)92)61(88)75-46-27-25-44(26-28-46)37-73-59(86)43(11)74-58(85)42(10)57(94-16)48-23-20-33-82(48)52(84)36-49(93-15)56(41(9)18-2)80(14)64(91)54(39(5)6)78-63(90)55(40(7)8)79(12)13/h25-28,38-43,45,47-50,53-57H,17-24,29-37H2,1-16H3,(H,71,87)(H,73,86)(H,74,85)(H,75,88)(H,76,89)(H,77,83)(H,78,90)(H3,70,72,92)/t41-,42+,43-,45?,47-,48-,49+,50?,53-,54-,55-,56-,57+/m0/s1
• InChIKey: SOMMFUXRFDQIPH-LATKKEQESA-N
• XLogP: 4.42
• TPSA: 324.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide (CID 146429328) is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide is CCCNC(=O)C1CCN(CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([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)C(C(F)(F)F)C1.

What is the InChIKey of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide?

The InChIKey is SOMMFUXRFDQIPH-LATKKEQESA-N. The full InChI is InChI=1S/C66H112F3N13O12/c1-17-30-71-60(87)45-29-34-81(50(35-45)66(67,68)69)32-21-24-51(83)77-53(38(3)4)62(89)76-47(22-19-31-72-65(70)92)61(88)75-46-27-25-44(26-28-46)37-73-59(86)43(11)74-58(85)42(10)57(94-16)48-23-20-33-82(48)52(84)36-49(93-15)56(41(9)18-2)80(14)64(91)54(39(5)6)78-63(90)55(40(7)8)79(12)13/h25-28,38-43,45,47-50,53-57H,17-24,29-37H2,1-16H3,(H,71,87)(H,73,86)(H,74,85)(H,75,88)(H,76,89)(H,77,83)(H,78,90)(H3,70,72,92)/t41-,42+,43-,45?,47-,48-,49+,50?,53-,54-,55-,56-,57+/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide?

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 1336.69 g/mol, XLogP of 4.42, 38 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,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]propanoyl]amino]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-propyl-2-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 146429328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).