tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate

C37H60N4O7 — CID 139917394

IUPACtert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C37H60N4O7/c1-25(2)22-30(29(19-15-18-28-16-11-10-12-17-28)34(43)40-48-32-20-13-14-21-46-32)33(42)39-41(24-27(5)6)35(44)31(23-26(3)4)38-36(45)47-37(7,8)9/h10-12,15-18,25-27,29-32H,13-14,19-24H2,1-9H3,(H,38,45)(H,39,42)(H,40,43)/b18-15+/t29-,30+,31-,32?/m0/s1
InChIKeyFYZYESWBKOXGMZ-GBKJLWNFSA-N
MW672.91 g/mol
LogP6.40
Rot. Bonds16

About tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 139917394) has the molecular formula C37H60N4O7 and a molecular weight of 672.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
PubChem CID139917394
Molecular FormulaC37H60N4O7
Molecular Weight672.91 g/mol
Exact Mass672.45
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C37H60N4O7/c1-25(2)22-30(29(19-15-18-28-16-11-10-12-17-28)34(43)40-48-32-20-13-14-21-46-32)33(42)39-41(24-27(5)6)35(44)31(23-26(3)4)38-36(45)47-37(7,8)9/h10-12,15-18,25-27,29-32H,13-14,19-24H2,1-9H3,(H,38,45)(H,39,42)(H,40,43)/b18-15+/t29-,30+,31-,32?/m0/s1
InChIKeyFYZYESWBKOXGMZ-GBKJLWNFSA-N
XLogP6.40
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173233176
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173232881
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233139
(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54344201
(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173231659
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate (CID 139917394) is tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is FYZYESWBKOXGMZ-GBKJLWNFSA-N. The full InChI is InChI=1S/C37H60N4O7/c1-25(2)22-30(29(19-15-18-28-16-11-10-12-17-28)34(43)40-48-32-20-13-14-21-46-32)33(42)39-41(24-27(5)6)35(44)31(23-26(3)4)38-36(45)47-37(7,8)9/h10-12,15-18,25-27,29-32H,13-14,19-24H2,1-9H3,(H,38,45)(H,39,42)(H,40,43)/b18-15+/t29-,30+,31-,32?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 672.91 g/mol, XLogP of 6.40, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 139917394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).