ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride

C32H52ClN5O7 — CID 166720618

IUPACethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCCOCCCCCC)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NCC(=O)OCC)cc1
InChIInChI=1S/C32H51N5O7.ClH/c1-5-7-8-9-17-42-18-19-44-32(41)36-29(33)25-14-12-24(13-15-25)21-35-30(39)27-11-10-16-37(27)31(40)26(20-23(3)4)34-22-28(38)43-6-2;/h12-15,23,26-27,34H,5-11,16-22H2,1-4H3,(H,35,39)(H2,33,36,41);1H/t26?,27-;/m0./s1
InChIKeyUCTFZJVCCUDQQS-LEUNPYLKSA-N
MW654.25 g/mol
LogP3.93
Rot. Bonds19

About ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride

ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride (PubChem CID 166720618) has the molecular formula C32H52ClN5O7 and a molecular weight of 654.25 g/mol. Its IUPAC name is ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride
PubChem CID166720618
Molecular FormulaC32H52ClN5O7
Molecular Weight654.25 g/mol
Exact Mass653.36
IUPAC Nameethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCCOCCCCCC)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NCC(=O)OCC)cc1
InChIInChI=1S/C32H51N5O7.ClH/c1-5-7-8-9-17-42-18-19-44-32(41)36-29(33)25-14-12-24(13-15-25)21-35-30(39)27-11-10-16-37(27)31(40)26(20-23(3)4)34-22-28(38)43-6-2;/h12-15,23,26-27,34H,5-11,16-22H2,1-4H3,(H,35,39)(H2,33,36,41);1H/t26?,27-;/m0./s1
InChIKeyUCTFZJVCCUDQQS-LEUNPYLKSA-N
XLogP3.93
TPSA159.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.25
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride with MolForge

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118734407
(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174772897
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 71481986
CID 162115750
CID 162115750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride (CID 166720618) is ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride is Cl.[H]/N=C(\NC(=O)OCCOCCCCCC)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride?
The InChIKey is UCTFZJVCCUDQQS-LEUNPYLKSA-N. The full InChI is InChI=1S/C32H51N5O7.ClH/c1-5-7-8-9-17-42-18-19-44-32(41)36-29(33)25-14-12-24(13-15-25)21-35-30(39)27-11-10-16-37(27)31(40)26(20-23(3)4)34-22-28(38)43-6-2;/h12-15,23,26-27,34H,5-11,16-22H2,1-4H3,(H,35,39)(H2,33,36,41);1H/t26?,27-;/m0./s1.
What are the key properties of ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride?
ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride has a molecular weight of 654.25 g/mol, XLogP of 3.93, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2S)-2-[[4-[N-(2-hexoxyethoxycarbonyl)carbamimidoyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate;hydrochloride is sourced from PubChem (CID 166720618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).