carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate

C76H111F9N18O34 — CID 123784247

About carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate

carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate (PubChem CID 123784247) has the molecular formula C76H111F9N18O34 and a molecular weight of 1991.80 g/mol. Its IUPAC name is carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate.

Molecular Properties

• Compound Name: carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate
• PubChem CID: 123784247
• Molecular Formula: C76H111F9N18O34
• Molecular Weight: 1991.80 g/mol
• Exact Mass: 1990.74
• IUPAC Name: carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate
• SMILES: COC(=O)C(CC(=O)CNC(=O)CCC(=O)CN(CCCC(=O)CNC(=O)CCC(=O)CN(CCCC(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)OC.NC(=O)O.NC(=O)O.NC(=O)O
• InChI: InChI=1S/C73H102F9N15O28.3CH3NO2/c1-92(63(116)32-86-57(110)18-12-47(101)39-93(2)64(117)33-89-60(113)26-71(74,75)76)38-46(100)11-17-54(107)83-29-44(98)9-7-23-96(67(120)36-87-58(111)19-13-48(102)40-94(3)65(118)34-90-61(114)27-72(77,78)79)42-50(104)15-21-55(108)84-30-45(99)10-8-24-97(43-51(105)16-22-56(109)85-31-52(106)25-53(69(122)124-5)70(123)125-6)68(121)37-88-59(112)20-14-49(103)41-95(4)66(119)35-91-62(115)28-73(80,81)82;3*2-1(3)4/h53H,7-43H2,1-6H3,(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,111)(H,88,112)(H,89,113)(H,90,114)(H,91,115);3*2H2,(H,3,4)
• InChIKey: XYJYPWKJFSAKMY-UHFFFAOYSA-N
• XLogP: -6.03
• TPSA: 779.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 63
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.80
LogP ≤ 5	-6.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate?

The IUPAC name of carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate (CID 123784247) is carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate.

What is the SMILES notation for carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate?

The canonical SMILES for carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate is COC(=O)C(CC(=O)CNC(=O)CCC(=O)CN(CCCC(=O)CNC(=O)CCC(=O)CN(CCCC(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)CNC(=O)CCC(=O)CN(C)C(=O)CNC(=O)CC(F)(F)F)C(=O)OC.NC(=O)O.NC(=O)O.NC(=O)O.

What is the InChIKey of carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate?

The InChIKey is XYJYPWKJFSAKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H102F9N15O28.3CH3NO2/c1-92(63(116)32-86-57(110)18-12-47(101)39-93(2)64(117)33-89-60(113)26-71(74,75)76)38-46(100)11-17-54(107)83-29-44(98)9-7-23-96(67(120)36-87-58(111)19-13-48(102)40-94(3)65(118)34-90-61(114)27-72(77,78)79)42-50(104)15-21-55(108)84-30-45(99)10-8-24-97(43-51(105)16-22-56(109)85-31-52(106)25-53(69(122)124-5)70(123)125-6)68(121)37-88-59(112)20-14-49(103)41-95(4)66(119)35-91-62(115)28-73(80,81)82;3*2-1(3)4/h53H,7-43H2,1-6H3,(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H,87,111)(H,88,112)(H,89,113)(H,90,114)(H,91,115);3*2H2,(H,3,4).

What are the key properties of carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate?

carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate has a molecular weight of 1991.80 g/mol, XLogP of -6.03, 63 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate is sourced from PubChem (CID 123784247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).