4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate

C32H38N6O8 — CID 163556783

IUPAC4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(CC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C32H38N6O8/c1-4-5-14-45-26(40)17-22(32(42)44-3)30(37-31(41)27-28(43-2)21-8-6-7-9-23(21)35-27)36-25(39)16-20-15-24(38-46-20)18-10-12-19(13-11-18)29(33)34/h6-13,20,22,30,35H,4-5,14-17H2,1-3H3,(H3,33,34)(H,36,39)(H,37,41)/t20?,22?,30-/m1/s1
InChIKeyRSDZFGDJXICXQU-QNGNIAIQSA-N
MW634.69 g/mol
LogP2.74
Rot. Bonds15

About 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate

4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate (PubChem CID 163556783) has the molecular formula C32H38N6O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
PubChem CID163556783
Molecular FormulaC32H38N6O8
Molecular Weight634.69 g/mol
Exact Mass634.28
IUPAC Name4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(CC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C32H38N6O8/c1-4-5-14-45-26(40)17-22(32(42)44-3)30(37-31(41)27-28(43-2)21-8-6-7-9-23(21)35-27)36-25(39)16-20-15-24(38-46-20)18-10-12-19(13-11-18)29(33)34/h6-13,20,22,30,35H,4-5,14-17H2,1-3H3,(H3,33,34)(H,36,39)(H,37,41)/t20?,22?,30-/m1/s1
InChIKeyRSDZFGDJXICXQU-QNGNIAIQSA-N
XLogP2.74
TPSA207.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.69
LogP ≤ 52.74
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?
The IUPAC name of 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate (CID 163556783) is 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate.
What is the SMILES notation for 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?
The canonical SMILES for 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(CC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?
The InChIKey is RSDZFGDJXICXQU-QNGNIAIQSA-N. The full InChI is InChI=1S/C32H38N6O8/c1-4-5-14-45-26(40)17-22(32(42)44-3)30(37-31(41)27-28(43-2)21-8-6-7-9-23(21)35-27)36-25(39)16-20-15-24(38-46-20)18-10-12-19(13-11-18)29(33)34/h6-13,20,22,30,35H,4-5,14-17H2,1-3H3,(H3,33,34)(H,36,39)(H,37,41)/t20?,22?,30-/m1/s1.
What are the key properties of 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate?
4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate has a molecular weight of 634.69 g/mol, XLogP of 2.74, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate is sourced from PubChem (CID 163556783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).