methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

C30H34BrN7O7 — CID 146366002

IUPACmethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3Br)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C30H34BrN7O7/c1-3-4-13-44-30(42)36-25(29(41)43-2)27(37-28(40)24-23(31)19-7-5-6-8-20(19)34-24)35-22(39)15-18-14-21(38-45-18)16-9-11-17(12-10-16)26(32)33/h5-12,18,25,27,34H,3-4,13-15H2,1-2H3,(H3,32,33)(H,35,39)(H,36,42)(H,37,40)/t18?,25?,27-/m1/s1
InChIKeyGTIGAWNVZPBWEI-IOZWRJRUSA-N
MW684.55 g/mol
LogP3.04
Rot. Bonds13

About methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 146366002) has the molecular formula C30H34BrN7O7 and a molecular weight of 684.55 g/mol. Its IUPAC name is methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
PubChem CID146366002
Molecular FormulaC30H34BrN7O7
Molecular Weight684.55 g/mol
Exact Mass683.17
IUPAC Namemethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3Br)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C30H34BrN7O7/c1-3-4-13-44-30(42)36-25(29(41)43-2)27(37-28(40)24-23(31)19-7-5-6-8-20(19)34-24)35-22(39)15-18-14-21(38-45-18)16-9-11-17(12-10-16)26(32)33/h5-12,18,25,27,34H,3-4,13-15H2,1-2H3,(H3,32,33)(H,35,39)(H,36,42)(H,37,40)/t18?,25?,27-/m1/s1
InChIKeyGTIGAWNVZPBWEI-IOZWRJRUSA-N
XLogP3.04
TPSA210.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.55
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 146366002) is methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3Br)C(NC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The InChIKey is GTIGAWNVZPBWEI-IOZWRJRUSA-N. The full InChI is InChI=1S/C30H34BrN7O7/c1-3-4-13-44-30(42)36-25(29(41)43-2)27(37-28(40)24-23(31)19-7-5-6-8-20(19)34-24)35-22(39)15-18-14-21(38-45-18)16-9-11-17(12-10-16)26(32)33/h5-12,18,25,27,34H,3-4,13-15H2,1-2H3,(H3,32,33)(H,35,39)(H,36,42)(H,37,40)/t18?,25?,27-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 684.55 g/mol, XLogP of 3.04, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 146366002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).