N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride

About N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride

N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride (PubChem CID 146157310) has the molecular formula C41H61ClN14O9 and a molecular weight of 929.48 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride.

Molecular Properties

Compound Name	N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride
PubChem CID	146157310
Molecular Formula	C41H61ClN14O9
Molecular Weight	929.48 g/mol
Exact Mass	928.44
IUPAC Name	N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride
SMILES	CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(N)=O.Cl
InChI	InChI=1S/C41H60N14O9.ClH/c1-22(2)16-27(36(60)50-26(10-6-14-47-41(44)45)40(64)55-15-7-11-31(55)34(43)58)51-38(62)29(18-24-20-46-21-48-24)53-37(61)28(17-23-8-4-3-5-9-23)52-39(63)30(19-32(42)56)54-35(59)25-12-13-33(57)49-25;/h3-5,8-9,20-22,25-31H,6-7,10-19H2,1-2H3,(H2,42,56)(H2,43,58)(H,46,48)(H,49,57)(H,50,60)(H,51,62)(H,52,63)(H,53,61)(H,54,59)(H4,44,45,47);1H
InChIKey	MYQKLGZSRKOPHT-UHFFFAOYSA-N
XLogP	-3.23
TPSA	374.17 Å²
H-Bond Donors	11
H-Bond Acceptors	11
Rotatable Bonds	24
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.48
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride?

The IUPAC name of N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride (CID 146157310) is N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride.

What is the SMILES notation for N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride?

The canonical SMILES for N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(N)=O.Cl.

What is the InChIKey of N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride?

The InChIKey is MYQKLGZSRKOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N14O9.ClH/c1-22(2)16-27(36(60)50-26(10-6-14-47-41(44)45)40(64)55-15-7-11-31(55)34(43)58)51-38(62)29(18-24-20-46-21-48-24)53-37(61)28(17-23-8-4-3-5-9-23)52-39(63)30(19-32(42)56)54-35(59)25-12-13-33(57)49-25;/h3-5,8-9,20-22,25-31H,6-7,10-19H2,1-2H3,(H2,42,56)(H2,43,58)(H,46,48)(H,49,57)(H,50,60)(H,51,62)(H,52,63)(H,53,61)(H,54,59)(H4,44,45,47);1H.

What are the key properties of N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride?

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-(2-carbamoylpyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanediamide;hydrochloride is sourced from PubChem (CID 146157310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).