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

C30H35N7O8 — CID 146365842

IUPACmethyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C30H35N7O8/c1-3-4-13-44-30(42)35-24(29(41)43-2)27(36-28(40)23-25(39)19-7-5-6-8-20(19)33-23)34-22(38)15-18-14-21(37-45-18)16-9-11-17(12-10-16)26(31)32/h5-12,18,24,27,33,39H,3-4,13-15H2,1-2H3,(H3,31,32)(H,34,38)(H,35,42)(H,36,40)/t18?,24?,27-/m1/s1
InChIKeyWEBOWZKQVYHMPR-PDKDFQAWSA-N
MW621.65 g/mol
LogP1.98
Rot. Bonds13

About methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[(3-hydroxy-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-hydroxy-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 146365842) has the molecular formula C30H35N7O8 and a molecular weight of 621.65 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-hydroxy-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-hydroxy-1H-indole-2-carbonyl)amino]propanoate
PubChem CID146365842
Molecular FormulaC30H35N7O8
Molecular Weight621.65 g/mol
Exact Mass621.25
IUPAC Namemethyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C30H35N7O8/c1-3-4-13-44-30(42)35-24(29(41)43-2)27(36-28(40)23-25(39)19-7-5-6-8-20(19)33-23)34-22(38)15-18-14-21(37-45-18)16-9-11-17(12-10-16)26(31)32/h5-12,18,24,27,33,39H,3-4,13-15H2,1-2H3,(H3,31,32)(H,34,38)(H,35,42)(H,36,40)/t18?,24?,27-/m1/s1
InChIKeyWEBOWZKQVYHMPR-PDKDFQAWSA-N
XLogP1.98
TPSA230.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[(3-hydroxy-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-hydroxy-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-hydroxy-1H-indole-2-carbonyl)amino]propanoate (CID 146365842) is methyl (3R)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-3-[(3-hydroxy-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-hydroxy-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-hydroxy-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3O)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-hydroxy-1H-indole-2-carbonyl)amino]propanoate?
The InChIKey is WEBOWZKQVYHMPR-PDKDFQAWSA-N. The full InChI is InChI=1S/C30H35N7O8/c1-3-4-13-44-30(42)35-24(29(41)43-2)27(36-28(40)23-25(39)19-7-5-6-8-20(19)33-23)34-22(38)15-18-14-21(37-45-18)16-9-11-17(12-10-16)26(31)32/h5-12,18,24,27,33,39H,3-4,13-15H2,1-2H3,(H3,31,32)(H,34,38)(H,35,42)(H,36,40)/t18?,24?,27-/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-hydroxy-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-hydroxy-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 621.65 g/mol, XLogP of 1.98, 13 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-hydroxy-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 146365842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).