acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)

C81H175N21O22P2S6 — CID 163679777

About acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)

acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile) (PubChem CID 163679777) has the molecular formula C81H175N21O22P2S6 and a molecular weight of 2049.77 g/mol. Its IUPAC name is acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile).

Molecular Properties

• Compound Name: acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)
• PubChem CID: 163679777
• Molecular Formula: C81H175N21O22P2S6
• Molecular Weight: 2049.77 g/mol
• Exact Mass: 2048.10
• IUPAC Name: acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CCN(CC)C(=O)OCCCCCCC(=O)N(C)[C@@H](CC(=O)NC)C(=O)NCCNC.CCN(CC)C(=O)ONCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCNOC(=O)N(CC)CC)C(=O)N(C)[C@@H](CC(=O)NC)C(=O)NCCNC.CN.CN.CN.CNC(=O)OC(C)(C)C.CSSC.CSSC.CSSC.N#CP.N#CP
• InChI: InChI=1S/C37H72N10O9.C21H41N5O5.C6H13NO2.3C2H4O2.3C2H6S2.2CH2NP.3CH5N/c1-8-46(9-2)36(53)55-42-24-17-12-14-21-31(48)40-23-19-16-20-29(35(52)45(7)30(28-33(50)39-6)34(51)41-27-26-38-5)44-32(49)22-15-13-18-25-43-56-37(54)47(10-3)11-4;1-6-26(7-2)21(30)31-15-11-9-8-10-12-19(28)25(5)17(16-18(27)23-4)20(29)24-14-13-22-3;1-6(2,3)9-5(8)7-4;3*1-2(3)4;3*1-3-4-2;2*2-1-3;3*1-2/h29-30,38,42-43H,8-28H2,1-7H3,(H,39,50)(H,40,48)(H,41,51)(H,44,49);17,22H,6-16H2,1-5H3,(H,23,27)(H,24,29);1-4H3,(H,7,8);3*1H3,(H,3,4);3*1-2H3;2*3H2;3*2H2,1H3/t29-,30-;17-;;;;;;;;;;;;/m00............/s1
• InChIKey: UQVWYYHMYAVNAW-UWYJVXFUSA-N
• XLogP: 7.56
• TPSA: 627.83 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 51
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.77
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)?

The IUPAC name of acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile) (CID 163679777) is acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile).

What is the SMILES notation for acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)?

The canonical SMILES for acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile) is CC(=O)O.CC(=O)O.CC(=O)O.CCN(CC)C(=O)OCCCCCCC(=O)N(C)[C@@H](CC(=O)NC)C(=O)NCCNC.CCN(CC)C(=O)ONCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCNOC(=O)N(CC)CC)C(=O)N(C)[C@@H](CC(=O)NC)C(=O)NCCNC.CN.CN.CN.CNC(=O)OC(C)(C)C.CSSC.CSSC.CSSC.N#CP.N#CP.

What is the InChIKey of acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)?

The InChIKey is UQVWYYHMYAVNAW-UWYJVXFUSA-N. The full InChI is InChI=1S/C37H72N10O9.C21H41N5O5.C6H13NO2.3C2H4O2.3C2H6S2.2CH2NP.3CH5N/c1-8-46(9-2)36(53)55-42-24-17-12-14-21-31(48)40-23-19-16-20-29(35(52)45(7)30(28-33(50)39-6)34(51)41-27-26-38-5)44-32(49)22-15-13-18-25-43-56-37(54)47(10-3)11-4;1-6-26(7-2)21(30)31-15-11-9-8-10-12-19(28)25(5)17(16-18(27)23-4)20(29)24-14-13-22-3;1-6(2,3)9-5(8)7-4;3*1-2(3)4;3*1-3-4-2;2*2-1-3;3*1-2/h29-30,38,42-43H,8-28H2,1-7H3,(H,39,50)(H,40,48)(H,41,51)(H,44,49);17,22H,6-16H2,1-5H3,(H,23,27)(H,24,29);1-4H3,(H,7,8);3*1H3,(H,3,4);3*1-2H3;2*3H2;3*2H2,1H3/t29-,30-;17-;;;;;;;;;;;;/m00............/s1.

What are the key properties of acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)?

acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile) has a molecular weight of 2049.77 g/mol, XLogP of 7.56, 51 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile) is sourced from PubChem (CID 163679777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).