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

C39H47N7O6 — CID 70090619

IUPACtert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C39H47N7O6/c1-25(2)35(42-33(48)22-21-27-15-9-7-10-16-27)38(51)40-26(3)37(50)41-31(23-34(49)52-39(4,5)6)32(47)24-46-36(43-44-45-46)30-20-14-13-19-29(30)28-17-11-8-12-18-28/h7-20,25-26,31,35H,21-24H2,1-6H3,(H,40,51)(H,41,50)(H,42,48)/t26-,31?,35-/m0/s1
InChIKeyCFOISMPXGRLTPZ-VWCSKSHTSA-N
MW709.85 g/mol
LogP4.07
Rot. Bonds16

About 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

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 (PubChem CID 70090619) has the molecular formula C39H47N7O6 and a molecular weight of 709.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
PubChem CID70090619
Molecular FormulaC39H47N7O6
Molecular Weight709.85 g/mol
Exact Mass709.36
IUPAC Nametert-butyl 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[5-(2-phenylphenyl)tetrazol-1-yl]pentanoate
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C39H47N7O6/c1-25(2)35(42-33(48)22-21-27-15-9-7-10-16-27)38(51)40-26(3)37(50)41-31(23-34(49)52-39(4,5)6)32(47)24-46-36(43-44-45-46)30-20-14-13-19-29(30)28-17-11-8-12-18-28/h7-20,25-26,31,35H,21-24H2,1-6H3,(H,40,51)(H,41,50)(H,42,48)/t26-,31?,35-/m0/s1
InChIKeyCFOISMPXGRLTPZ-VWCSKSHTSA-N
XLogP4.07
TPSA174.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.85
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[5-(2,3-dichlorophenyl)tetrazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
CID 22881332
tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70093182
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-2-yltetrazol-2-yl)pentanoic acid
CID 22881357
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70090967
tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate
CID 57266665
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Cn1nnnc1-c1ccccc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CFOISMPXGRLTPZ-VWCSKSHTSA-N. The full InChI is InChI=1S/C39H47N7O6/c1-25(2)35(42-33(48)22-21-27-15-9-7-10-16-27)38(51)40-26(3)37(50)41-31(23-34(49)52-39(4,5)6)32(47)24-46-36(43-44-45-46)30-20-14-13-19-29(30)28-17-11-8-12-18-28/h7-20,25-26,31,35H,21-24H2,1-6H3,(H,40,51)(H,41,50)(H,42,48)/t26-,31?,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 709.85 g/mol, XLogP of 4.07, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70090619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).