tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H47N5O6 — CID 122547594

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NN)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H47N5O6/c1-17(2)15-20(24(35)32-22(25(36)33-29)18(3)38-27(4,5)6)30-23(34)21(16-19-13-11-10-12-14-19)31-26(37)39-28(7,8)9/h10-14,17-18,20-22H,15-16,29H2,1-9H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t18-,20+,21+,22+/m1/s1
InChIKeyLKKKMTUGZPVIIN-GBAJDQEWSA-N
MW549.71 g/mol
LogP2.33
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 122547594) has the molecular formula C28H47N5O6 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID122547594
Molecular FormulaC28H47N5O6
Molecular Weight549.71 g/mol
Exact Mass549.35
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NN)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H47N5O6/c1-17(2)15-20(24(35)32-22(25(36)33-29)18(3)38-27(4,5)6)30-23(34)21(16-19-13-11-10-12-14-19)31-26(37)39-28(7,8)9/h10-14,17-18,20-22H,15-16,29H2,1-9H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t18-,20+,21+,22+/m1/s1
InChIKeyLKKKMTUGZPVIIN-GBAJDQEWSA-N
XLogP2.33
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 20766361
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 122547594) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NN)[C@@H](C)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LKKKMTUGZPVIIN-GBAJDQEWSA-N. The full InChI is InChI=1S/C28H47N5O6/c1-17(2)15-20(24(35)32-22(25(36)33-29)18(3)38-27(4,5)6)30-23(34)21(16-19-13-11-10-12-14-19)31-26(37)39-28(7,8)9/h10-14,17-18,20-22H,15-16,29H2,1-9H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t18-,20+,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 549.71 g/mol, XLogP of 2.33, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 122547594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).