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

C31H37N7O8 — CID 146365995

IUPACmethyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C31H37N7O8/c1-3-4-13-45-31(43)36-26(30(42)44-2)28(37-29(41)25-21(16-39)20-7-5-6-8-22(20)34-25)35-24(40)15-19-14-23(38-46-19)17-9-11-18(12-10-17)27(32)33/h5-12,19,26,28,34,39H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,40)(H,36,43)(H,37,41)/t19?,26?,28-/m1/s1
InChIKeyPFLNUHHNBCOJOA-XUMYZKKMSA-N
MW635.68 g/mol
LogP1.77
Rot. Bonds14

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

methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (PubChem CID 146365995) has the molecular formula C31H37N7O8 and a molecular weight of 635.68 g/mol. Its IUPAC name is methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
PubChem CID146365995
Molecular FormulaC31H37N7O8
Molecular Weight635.68 g/mol
Exact Mass635.27
IUPAC Namemethyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C31H37N7O8/c1-3-4-13-45-31(43)36-26(30(42)44-2)28(37-29(41)25-21(16-39)20-7-5-6-8-22(20)34-25)35-24(40)15-19-14-23(38-46-19)17-9-11-18(12-10-17)27(32)33/h5-12,19,26,28,34,39H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,40)(H,36,43)(H,37,41)/t19?,26?,28-/m1/s1
InChIKeyPFLNUHHNBCOJOA-XUMYZKKMSA-N
XLogP1.77
TPSA230.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 51.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (CID 146365995) is methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(NC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The InChIKey is PFLNUHHNBCOJOA-XUMYZKKMSA-N. The full InChI is InChI=1S/C31H37N7O8/c1-3-4-13-45-31(43)36-26(30(42)44-2)28(37-29(41)25-21(16-39)20-7-5-6-8-22(20)34-25)35-24(40)15-19-14-23(38-46-19)17-9-11-18(12-10-17)27(32)33/h5-12,19,26,28,34,39H,3-4,13-16H2,1-2H3,(H3,32,33)(H,35,40)(H,36,43)(H,37,41)/t19?,26?,28-/m1/s1.
What are the key properties of methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate has a molecular weight of 635.68 g/mol, XLogP of 1.77, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 146365995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).