N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide

C56H85N15O12 — CID 85112407

About N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide

N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide (PubChem CID 85112407) has the molecular formula C56H85N15O12 and a molecular weight of 1160.39 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide
• PubChem CID: 85112407
• Molecular Formula: C56H85N15O12
• Molecular Weight: 1160.39 g/mol
• Exact Mass: 1159.65
• IUPAC Name: N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(C)N)C(N)=O
• InChI: InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62)
• InChIKey: KGNBMVHUZCHPPM-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 441.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.39
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide?

The IUPAC name of N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide (CID 85112407) is N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide.

What is the SMILES notation for N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide?

The canonical SMILES for N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide is CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(C)N)C(N)=O.

What is the InChIKey of N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide?

The InChIKey is KGNBMVHUZCHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62).

What are the key properties of N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide?

N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide has a molecular weight of 1160.39 g/mol, XLogP of -2.57, 31 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]butanediamide is sourced from PubChem (CID 85112407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).