4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid

C31H36BrN3O7 — CID 18984749

IUPAC4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid
SMILESCOC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1CCCC(=O)O)CC3
InChIInChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(40)33-16-17-8-11-22(18(12-17)6-5-7-25(37)38)34-24(36)14-20-10-9-19-13-21(32)15-23-26(19)27(20)28(35-23)29(39)41-4/h8,11-13,15,20,35H,5-7,9-10,14,16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)
InChIKeyGNJXZLJHBKJLTC-UHFFFAOYSA-N
MW642.55 g/mol
LogP6.21
Rot. Bonds10

About 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid

4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid (PubChem CID 18984749) has the molecular formula C31H36BrN3O7 and a molecular weight of 642.55 g/mol. Its IUPAC name is 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid
PubChem CID18984749
Molecular FormulaC31H36BrN3O7
Molecular Weight642.55 g/mol
Exact Mass641.17
IUPAC Name4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid
SMILESCOC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1CCCC(=O)O)CC3
InChIInChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(40)33-16-17-8-11-22(18(12-17)6-5-7-25(37)38)34-24(36)14-20-10-9-19-13-21(32)15-23-26(19)27(20)28(35-23)29(39)41-4/h8,11-13,15,20,35H,5-7,9-10,14,16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)
InChIKeyGNJXZLJHBKJLTC-UHFFFAOYSA-N
XLogP6.21
TPSA146.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid (CID 18984749) is 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid is COC(=O)c1[nH]c2cc(Br)cc3c2c1C(CC(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1CCCC(=O)O)CC3.
What is the InChIKey of 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid?
The InChIKey is GNJXZLJHBKJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(40)33-16-17-8-11-22(18(12-17)6-5-7-25(37)38)34-24(36)14-20-10-9-19-13-21(32)15-23-26(19)27(20)28(35-23)29(39)41-4/h8,11-13,15,20,35H,5-7,9-10,14,16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38).
What are the key properties of 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid?
4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid has a molecular weight of 642.55 g/mol, XLogP of 6.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(7-bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid is sourced from PubChem (CID 18984749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).