N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide

C54H83N19O10S3 — CID 75181229

About N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide

N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide (PubChem CID 75181229) has the molecular formula C54H83N19O10S3 and a molecular weight of 1254.58 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide
• PubChem CID: 75181229
• Molecular Formula: C54H83N19O10S3
• Molecular Weight: 1254.58 g/mol
• Exact Mass: 1253.57
• IUPAC Name: N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide
• SMILES: CNC(=S)NN=C(C)C(C)=NNC(=S)NCCCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O)C(C)C
• InChI: InChI=1S/C54H83N19O10S3/c1-28(2)21-39(50(81)66-37(46(56)77)18-20-86-9)67-51(82)41(23-34-25-58-27-62-34)65-44(76)26-61-52(83)45(29(3)4)69-47(78)32(7)63-49(80)40(22-33-24-60-36-14-11-10-13-35(33)36)68-48(79)38(16-17-42(55)74)64-43(75)15-12-19-59-54(85)73-71-31(6)30(5)70-72-53(84)57-8/h10-11,13-14,24-25,27-29,32,37-41,45,60H,12,15-23,26H2,1-9H3,(H2,55,74)(H2,56,77)(H,58,62)(H,61,83)(H,63,80)(H,64,75)(H,65,76)(H,66,81)(H,67,82)(H,68,79)(H,69,78)(H2,57,72,84)(H2,59,73,85)
• InChIKey: YIAFZCXIHGTRKE-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 436.29 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.58
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide?

The IUPAC name of N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide (CID 75181229) is N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide.

What is the SMILES notation for N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide?

The canonical SMILES for N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide is CNC(=S)NN=C(C)C(C)=NNC(=S)NCCCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O)C(C)C.

What is the InChIKey of N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide?

The InChIKey is YIAFZCXIHGTRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H83N19O10S3/c1-28(2)21-39(50(81)66-37(46(56)77)18-20-86-9)67-51(82)41(23-34-25-58-27-62-34)65-44(76)26-61-52(83)45(29(3)4)69-47(78)32(7)63-49(80)40(22-33-24-60-36-14-11-10-13-35(33)36)68-48(79)38(16-17-42(55)74)64-43(75)15-12-19-59-54(85)73-71-31(6)30(5)70-72-53(84)57-8/h10-11,13-14,24-25,27-29,32,37-41,45,60H,12,15-23,26H2,1-9H3,(H2,55,74)(H2,56,77)(H,58,62)(H,61,83)(H,63,80)(H,64,75)(H,65,76)(H,66,81)(H,67,82)(H,68,79)(H,69,78)(H2,57,72,84)(H2,59,73,85).

What are the key properties of N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide?

N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide has a molecular weight of 1254.58 g/mol, XLogP of -1.50, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide is sourced from PubChem (CID 75181229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).