methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride

C31H39ClN6O9 — CID 70050863

IUPACmethyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N2CCN(CC(=O)OCC(=O)N(C)C)C(=O)[C@@H]2CC(=O)OC)cc1
InChIInChI=1S/C31H38N6O9.ClH/c1-35(2)25(38)18-46-27(40)17-36-13-14-37(24(31(36)43)16-26(39)45-4)30(42)23(15-19-5-11-22(44-3)12-6-19)34-29(41)21-9-7-20(8-10-21)28(32)33;/h5-12,23-24H,13-18H2,1-4H3,(H3,32,33)(H,34,41);1H/t23-,24-;/m0./s1
InChIKeyDDNXPHZWHYEHNV-UKOKCHKQSA-N
MW675.14 g/mol
LogP-0.02
Rot. Bonds13

About methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride

methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride (PubChem CID 70050863) has the molecular formula C31H39ClN6O9 and a molecular weight of 675.14 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride
PubChem CID70050863
Molecular FormulaC31H39ClN6O9
Molecular Weight675.14 g/mol
Exact Mass674.25
IUPAC Namemethyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N2CCN(CC(=O)OCC(=O)N(C)C)C(=O)[C@@H]2CC(=O)OC)cc1
InChIInChI=1S/C31H38N6O9.ClH/c1-35(2)25(38)18-46-27(40)17-36-13-14-37(24(31(36)43)16-26(39)45-4)30(42)23(15-19-5-11-22(44-3)12-6-19)34-29(41)21-9-7-20(8-10-21)28(32)33;/h5-12,23-24H,13-18H2,1-4H3,(H3,32,33)(H,34,41);1H/t23-,24-;/m0./s1
InChIKeyDDNXPHZWHYEHNV-UKOKCHKQSA-N
XLogP-0.02
TPSA201.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride with MolForge

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Related Compounds

2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 10699484
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 135597452
1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate
CID 70046325
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562831
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 76717364
[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 54464068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride (CID 70050863) is methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N2CCN(CC(=O)OCC(=O)N(C)C)C(=O)[C@@H]2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride?
The InChIKey is DDNXPHZWHYEHNV-UKOKCHKQSA-N. The full InChI is InChI=1S/C31H38N6O9.ClH/c1-35(2)25(38)18-46-27(40)17-36-13-14-37(24(31(36)43)16-26(39)45-4)30(42)23(15-19-5-11-22(44-3)12-6-19)34-29(41)21-9-7-20(8-10-21)28(32)33;/h5-12,23-24H,13-18H2,1-4H3,(H3,32,33)(H,34,41);1H/t23-,24-;/m0./s1.
What are the key properties of methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride?
methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride has a molecular weight of 675.14 g/mol, XLogP of -0.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 70050863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).