acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate

C58H79N9O12 — CID 159416327

IUPACacetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O4.C16H23N3O4.C13H19N3O2.C2H4O2/c1-3-34-27(33)30-25(28)21-12-9-19(10-13-21)11-16-24(31)18(2)29-26(32)23-15-14-22(17-23)20-7-5-4-6-8-20;1-5-22-15(21)19-13(17)12-8-6-11(7-9-12)10-18-14(20)23-16(2,3)4;1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15;1-2(3)4/h4-10,12-13,18,22-23H,3,11,14-17H2,1-2H3,(H,29,32)(H2,28,30,33);6-9H,5,10H2,1-4H3,(H,18,20)(H2,17,19,21);4-7H,8H2,1-3H3,(H3,14,15)(H,16,17);1H3,(H,3,4)/t18-,22+,23+;;;/m0.../s1
InChIKeySXJZQTXKWCJVNG-MTIAXMTDSA-N
MW1094.32 g/mol
LogP9.22
Rot. Bonds16

About acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate

acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate (PubChem CID 159416327) has the molecular formula C58H79N9O12 and a molecular weight of 1094.32 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
PubChem CID159416327
Molecular FormulaC58H79N9O12
Molecular Weight1094.32 g/mol
Exact Mass1093.58
IUPAC Nameacetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O4.C16H23N3O4.C13H19N3O2.C2H4O2/c1-3-34-27(33)30-25(28)21-12-9-19(10-13-21)11-16-24(31)18(2)29-26(32)23-15-14-22(17-23)20-7-5-4-6-8-20;1-5-22-15(21)19-13(17)12-8-6-11(7-9-12)10-18-14(20)23-16(2,3)4;1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15;1-2(3)4/h4-10,12-13,18,22-23H,3,11,14-17H2,1-2H3,(H,29,32)(H2,28,30,33);6-9H,5,10H2,1-4H3,(H,18,20)(H2,17,19,21);4-7H,8H2,1-3H3,(H3,14,15)(H,16,17);1H3,(H,3,4)/t18-,22+,23+;;;/m0.../s1
InChIKeySXJZQTXKWCJVNG-MTIAXMTDSA-N
XLogP9.22
TPSA334.36 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.32
LogP ≤ 59.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate with MolForge

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Related Compounds

[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
CID 172918172
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
(2R,4S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-1,1-dimethyl-4-phenylpiperidin-1-ium-2-carboxamide;cis-(1R,3S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 157407477
trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 172966942
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175306394
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158305523
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate?
The IUPAC name of acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate (CID 159416327) is acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)cc1.[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate?
The InChIKey is SXJZQTXKWCJVNG-MTIAXMTDSA-N. The full InChI is InChI=1S/C27H33N3O4.C16H23N3O4.C13H19N3O2.C2H4O2/c1-3-34-27(33)30-25(28)21-12-9-19(10-13-21)11-16-24(31)18(2)29-26(32)23-15-14-22(17-23)20-7-5-4-6-8-20;1-5-22-15(21)19-13(17)12-8-6-11(7-9-12)10-18-14(20)23-16(2,3)4;1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15;1-2(3)4/h4-10,12-13,18,22-23H,3,11,14-17H2,1-2H3,(H,29,32)(H2,28,30,33);6-9H,5,10H2,1-4H3,(H,18,20)(H2,17,19,21);4-7H,8H2,1-3H3,(H3,14,15)(H,16,17);1H3,(H,3,4)/t18-,22+,23+;;;/m0.../s1.
What are the key properties of acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate?
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate has a molecular weight of 1094.32 g/mol, XLogP of 9.22, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 159416327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).