benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride

C30H49ClN6O7 — CID 22860224

IUPACbenzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C30H48N6O7.ClH/c1-4-6-18-41-28(42-19-7-5-2)23(14-11-17-33-29(31)32)35-26(38)21(3)34-27(39)24-15-16-25(37)36(24)30(40)43-20-22-12-9-8-10-13-22;/h8-10,12-13,21,23-24,28H,4-7,11,14-20H2,1-3H3,(H,34,39)(H,35,38)(H4,31,32,33);1H/t21-,23-,24+;/m0./s1
InChIKeyDJZXAKLNYBPDLW-HQROKSDRSA-N
MW641.21 g/mol
LogP2.74
Rot. Bonds19

About benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride

benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride (PubChem CID 22860224) has the molecular formula C30H49ClN6O7 and a molecular weight of 641.21 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride
PubChem CID22860224
Molecular FormulaC30H49ClN6O7
Molecular Weight641.21 g/mol
Exact Mass640.34
IUPAC Namebenzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride
SMILESCCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C30H48N6O7.ClH/c1-4-6-18-41-28(42-19-7-5-2)23(14-11-17-33-29(31)32)35-26(38)21(3)34-27(39)24-15-16-25(37)36(24)30(40)43-20-22-12-9-8-10-13-22;/h8-10,12-13,21,23-24,28H,4-7,11,14-20H2,1-3H3,(H,34,39)(H,35,38)(H4,31,32,33);1H/t21-,23-,24+;/m0./s1
InChIKeyDJZXAKLNYBPDLW-HQROKSDRSA-N
XLogP2.74
TPSA187.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.21
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

benzyl (2R)-2-[(2S)-2-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 15308579
(2S)-2-amino-N-[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]-3-phenylpropanamide
CID 22860222
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3119490
benzyl (2S)-2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 51420400
benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3119491
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 18598474
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 131717414
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
CID 101113355

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride (CID 22860224) is benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is DJZXAKLNYBPDLW-HQROKSDRSA-N. The full InChI is InChI=1S/C30H48N6O7.ClH/c1-4-6-18-41-28(42-19-7-5-2)23(14-11-17-33-29(31)32)35-26(38)21(3)34-27(39)24-15-16-25(37)36(24)30(40)43-20-22-12-9-8-10-13-22;/h8-10,12-13,21,23-24,28H,4-7,11,14-20H2,1-3H3,(H,34,39)(H,35,38)(H4,31,32,33);1H/t21-,23-,24+;/m0./s1.
What are the key properties of benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride?
benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 641.21 g/mol, XLogP of 2.74, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 22860224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).