tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C27H39N5O6 — CID 16746597

IUPACtert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H39N5O6/c1-17-11-10-12-18(15-17)31-22(33)20-21(30-16-29-20)23(34)32-19(24(35)37-26(2,3)4)13-8-9-14-28-25(36)38-27(5,6)7/h10-12,15-16,19H,8-9,13-14H2,1-7H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t19-/m0/s1
InChIKeySHLFWTNBPXYVCC-IBGZPJMESA-N
MW529.64 g/mol
LogP4.11
Rot. Bonds10

About tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 16746597) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID16746597
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Nametert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H39N5O6/c1-17-11-10-12-18(15-17)31-22(33)20-21(30-16-29-20)23(34)32-19(24(35)37-26(2,3)4)13-8-9-14-28-25(36)38-27(5,6)7/h10-12,15-16,19H,8-9,13-14H2,1-7H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t19-/m0/s1
InChIKeySHLFWTNBPXYVCC-IBGZPJMESA-N
XLogP4.11
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 16746597) is tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SHLFWTNBPXYVCC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H39N5O6/c1-17-11-10-12-18(15-17)31-22(33)20-21(30-16-29-20)23(34)32-19(24(35)37-26(2,3)4)13-8-9-14-28-25(36)38-27(5,6)7/h10-12,15-16,19H,8-9,13-14H2,1-7H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 529.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 16746597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).