tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate

C32H37Cl2N7O6 — CID 57266665

IUPACtert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate
SMILESCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1c(Cl)cccc1Cl)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C32H37Cl2N7O6/c1-19(40-16-9-8-15-23(31(40)46)35-30(45)20-11-6-5-7-12-20)29(44)36-24(17-26(43)47-32(2,3)4)25(42)18-41-28(37-38-39-41)27-21(33)13-10-14-22(27)34/h5-7,10-14,19,23-24H,8-9,15-18H2,1-4H3,(H,35,45)(H,36,44)/t19?,23-,24?/m0/s1
InChIKeyJEXCIOYFDSQGBQ-JWLIYLPMSA-N
MW686.60 g/mol
LogP3.63
Rot. Bonds11

About tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate

tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate (PubChem CID 57266665) has the molecular formula C32H37Cl2N7O6 and a molecular weight of 686.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate
PubChem CID57266665
Molecular FormulaC32H37Cl2N7O6
Molecular Weight686.60 g/mol
Exact Mass685.22
IUPAC Nametert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate
SMILESCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1c(Cl)cccc1Cl)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C32H37Cl2N7O6/c1-19(40-16-9-8-15-23(31(40)46)35-30(45)20-11-6-5-7-12-20)29(44)36-24(17-26(43)47-32(2,3)4)25(42)18-41-28(37-38-39-41)27-21(33)13-10-14-22(27)34/h5-7,10-14,19,23-24H,8-9,15-18H2,1-4H3,(H,35,45)(H,36,44)/t19?,23-,24?/m0/s1
InChIKeyJEXCIOYFDSQGBQ-JWLIYLPMSA-N
XLogP3.63
TPSA165.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate with MolForge

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Related Compounds

5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[2-oxo-3-(pyridine-4-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
CID 22614717
N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide
CID 18726359
3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid
CID 54263877
5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
CID 22614682
5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
CID 18725805
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate
CID 70296562
tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
CID 18465693
tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70093182
tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70090967
tert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
CID 70090619
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
CID 18726099
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate?
The IUPAC name of tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate (CID 57266665) is tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate?
The canonical SMILES for tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate is CC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1c(Cl)cccc1Cl)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate?
The InChIKey is JEXCIOYFDSQGBQ-JWLIYLPMSA-N. The full InChI is InChI=1S/C32H37Cl2N7O6/c1-19(40-16-9-8-15-23(31(40)46)35-30(45)20-11-6-5-7-12-20)29(44)36-24(17-26(43)47-32(2,3)4)25(42)18-41-28(37-38-39-41)27-21(33)13-10-14-22(27)34/h5-7,10-14,19,23-24H,8-9,15-18H2,1-4H3,(H,35,45)(H,36,44)/t19?,23-,24?/m0/s1.
What are the key properties of tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate?
tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate has a molecular weight of 686.60 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate is sourced from PubChem (CID 57266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).