tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate

C32H42N4O7 — CID 57289802

IUPACtert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)N1CCN([C@@H](C)C(=O)OC(C)(C)C)C(=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C32H42N4O7/c1-21(33-31(41)42-20-25-15-11-8-12-16-25)27(37)34-23(3)36-18-17-35(22(2)30(40)43-32(4,5)6)28(38)26(29(36)39)19-24-13-9-7-10-14-24/h7-16,21-23,26H,17-20H2,1-6H3,(H,33,41)(H,34,37)/t21-,22-,23+,26?/m0/s1
InChIKeyLSUKOSFPNAONON-UTTOWIBESA-N
MW594.71 g/mol
LogP3.02
Rot. Bonds10

About tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate

tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate (PubChem CID 57289802) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate
PubChem CID57289802
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Nametert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)N1CCN([C@@H](C)C(=O)OC(C)(C)C)C(=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C32H42N4O7/c1-21(33-31(41)42-20-25-15-11-8-12-16-25)27(37)34-23(3)36-18-17-35(22(2)30(40)43-32(4,5)6)28(38)26(29(36)39)19-24-13-9-7-10-14-24/h7-16,21-23,26H,17-20H2,1-6H3,(H,33,41)(H,34,37)/t21-,22-,23+,26?/m0/s1
InChIKeyLSUKOSFPNAONON-UTTOWIBESA-N
XLogP3.02
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2R)-1-[[(2R)-1-[[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45490426
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
CID 101113355
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate (CID 57289802) is tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)N1CCN([C@@H](C)C(=O)OC(C)(C)C)C(=O)C(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate?
The InChIKey is LSUKOSFPNAONON-UTTOWIBESA-N. The full InChI is InChI=1S/C32H42N4O7/c1-21(33-31(41)42-20-25-15-11-8-12-16-25)27(37)34-23(3)36-18-17-35(22(2)30(40)43-32(4,5)6)28(38)26(29(36)39)19-24-13-9-7-10-14-24/h7-16,21-23,26H,17-20H2,1-6H3,(H,33,41)(H,34,37)/t21-,22-,23+,26?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate?
tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate has a molecular weight of 594.71 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-benzyl-5,7-dioxo-4-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 57289802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).