methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C35H45FN4O6 — CID 157378788

IUPACmethyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)CC1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C35H45FN4O6/c1-22(2)32(34(44)46-4)40-35(45)39-29(20-24-10-7-9-23(3)17-24)30(41)21-26-12-5-6-16-37-31(42)15-14-28(38-33(26)43)19-25-11-8-13-27(36)18-25/h7-11,13-15,17-18,22,26,28-29,32H,5-6,12,16,19-21H2,1-4H3,(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t26?,28-,29+,32+/m1/s1
InChIKeyBKQCCVDTIHCFGO-ZXZFLNCVSA-N
MW636.77 g/mol
LogP3.70
Rot. Bonds11

About methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 157378788) has the molecular formula C35H45FN4O6 and a molecular weight of 636.77 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID157378788
Molecular FormulaC35H45FN4O6
Molecular Weight636.77 g/mol
Exact Mass636.33
IUPAC Namemethyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)CC1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C35H45FN4O6/c1-22(2)32(34(44)46-4)40-35(45)39-29(20-24-10-7-9-23(3)17-24)30(41)21-26-12-5-6-16-37-31(42)15-14-28(38-33(26)43)19-25-11-8-13-27(36)18-25/h7-11,13-15,17-18,22,26,28-29,32H,5-6,12,16,19-21H2,1-4H3,(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t26?,28-,29+,32+/m1/s1
InChIKeyBKQCCVDTIHCFGO-ZXZFLNCVSA-N
XLogP3.70
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983147
methyl (2S)-2-[[(2S)-3-(2-chlorophenyl)-1-[[(3Z,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoate
CID 154595381
methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983145
methyl 2-[[(2S)-1-[[(3E,5S,8S)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
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(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 157378788) is methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)CC1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is BKQCCVDTIHCFGO-ZXZFLNCVSA-N. The full InChI is InChI=1S/C35H45FN4O6/c1-22(2)32(34(44)46-4)40-35(45)39-29(20-24-10-7-9-23(3)17-24)30(41)21-26-12-5-6-16-37-31(42)15-14-28(38-33(26)43)19-25-11-8-13-27(36)18-25/h7-11,13-15,17-18,22,26,28-29,32H,5-6,12,16,19-21H2,1-4H3,(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t26?,28-,29+,32+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 636.77 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 157378788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).