methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate

C34H40N4O6 — CID 67624604

IUPACmethyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(N(C(N)=O)[C@@H]2C[C@H](c3ccccc3OC)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)36-30(39)21-37-27(22-12-7-6-8-13-22)19-24(26-16-9-10-17-29(26)43-4)20-28(31(37)40)38(33(35)42)25-15-11-14-23(18-25)32(41)44-5/h6-18,24,27-28H,19-21H2,1-5H3,(H2,35,42)(H,36,39)/t24-,27?,28-/m1/s1
InChIKeyMZSSOQHCPQFSAY-KPEOJYHJSA-N
MW600.72 g/mol
LogP4.80
Rot. Bonds8

About methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate

methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate (PubChem CID 67624604) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
PubChem CID67624604
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Namemethyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(N(C(N)=O)[C@@H]2C[C@H](c3ccccc3OC)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)36-30(39)21-37-27(22-12-7-6-8-13-22)19-24(26-16-9-10-17-29(26)43-4)20-28(31(37)40)38(33(35)42)25-15-11-14-23(18-25)32(41)44-5/h6-18,24,27-28H,19-21H2,1-5H3,(H2,35,42)(H,36,39)/t24-,27?,28-/m1/s1
InChIKeyMZSSOQHCPQFSAY-KPEOJYHJSA-N
XLogP4.80
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate (CID 67624604) is methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate is COC(=O)c1cccc(N(C(N)=O)[C@@H]2C[C@H](c3ccccc3OC)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1.
What is the InChIKey of methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate?
The InChIKey is MZSSOQHCPQFSAY-KPEOJYHJSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-34(2,3)36-30(39)21-37-27(22-12-7-6-8-13-22)19-24(26-16-9-10-17-29(26)43-4)20-28(31(37)40)38(33(35)42)25-15-11-14-23(18-25)32(41)44-5/h6-18,24,27-28H,19-21H2,1-5H3,(H2,35,42)(H,36,39)/t24-,27?,28-/m1/s1.
What are the key properties of methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate?
methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate has a molecular weight of 600.72 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate is sourced from PubChem (CID 67624604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).