tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate

C28H44N4O9 — CID 171550222

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O9/c1-9-18(34)10-13-22(26(39)41-28(6,7)8)32-24(37)20(12-11-19(35)16-29)31-23(36)15-14-21(30-17(2)33)25(38)40-27(3,4)5/h9,16,20-22,29H,1,10-15H2,2-8H3,(H,30,33)(H,31,36)(H,32,37)/b29-16+/t20-,21-,22-/m0/s1
InChIKeyDUCLEJYRJXGNDL-ABMYTQQESA-N
MW580.68 g/mol
LogP1.46
Rot. Bonds17

About tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate

tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate (PubChem CID 171550222) has the molecular formula C28H44N4O9 and a molecular weight of 580.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
PubChem CID171550222
Molecular FormulaC28H44N4O9
Molecular Weight580.68 g/mol
Exact Mass580.31
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O9/c1-9-18(34)10-13-22(26(39)41-28(6,7)8)32-24(37)20(12-11-19(35)16-29)31-23(36)15-14-21(30-17(2)33)25(38)40-27(3,4)5/h9,16,20-22,29H,1,10-15H2,2-8H3,(H,30,33)(H,31,36)(H,32,37)/b29-16+/t20-,21-,22-/m0/s1
InChIKeyDUCLEJYRJXGNDL-ABMYTQQESA-N
XLogP1.46
TPSA197.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate with MolForge

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Related Compounds

CID 171550193
CID 171550193
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate
CID 166106055
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
CID 166076209
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate
CID 167000760
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate (CID 171550222) is tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate is [H]/N=C/C(=O)CC[C@H](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate?
The InChIKey is DUCLEJYRJXGNDL-ABMYTQQESA-N. The full InChI is InChI=1S/C28H44N4O9/c1-9-18(34)10-13-22(26(39)41-28(6,7)8)32-24(37)20(12-11-19(35)16-29)31-23(36)15-14-21(30-17(2)33)25(38)40-27(3,4)5/h9,16,20-22,29H,1,10-15H2,2-8H3,(H,30,33)(H,31,36)(H,32,37)/b29-16+/t20-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate?
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate has a molecular weight of 580.68 g/mol, XLogP of 1.46, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate is sourced from PubChem (CID 171550222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).