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

C34H43ClFN5O6 — CID 154595381

IUPACmethyl (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
SMILESCCC(C)[C@H](NC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@H]1CCCCNC(=O)/C=C\[C@H](Cc2cccc(F)c2)NC1=O)C(=O)OC
InChIInChI=1S/C34H43ClFN5O6/c1-4-21(2)30(33(45)47-3)41-34(46)40-28(20-23-11-5-6-13-26(23)35)32(44)39-27-14-7-8-17-37-29(42)16-15-25(38-31(27)43)19-22-10-9-12-24(36)18-22/h5-6,9-13,15-16,18,21,25,27-28,30H,4,7-8,14,17,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46)/b16-15-/t21?,25-,27+,28+,30+/m1/s1
InChIKeyIUMDTZXDFADRCB-KYCFQYCFSA-N
MW672.20 g/mol
LogP3.35
Rot. Bonds11

About 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

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 (PubChem CID 154595381) has the molecular formula C34H43ClFN5O6 and a molecular weight of 672.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID154595381
Molecular FormulaC34H43ClFN5O6
Molecular Weight672.20 g/mol
Exact Mass671.29
IUPAC Namemethyl (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
SMILESCCC(C)[C@H](NC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@H]1CCCCNC(=O)/C=C\[C@H](Cc2cccc(F)c2)NC1=O)C(=O)OC
InChIInChI=1S/C34H43ClFN5O6/c1-4-21(2)30(33(45)47-3)41-34(46)40-28(20-23-11-5-6-13-26(23)35)32(44)39-27-14-7-8-17-37-29(42)16-15-25(38-31(27)43)19-22-10-9-12-24(36)18-22/h5-6,9-13,15-16,18,21,25,27-28,30H,4,7-8,14,17,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46)/b16-15-/t21?,25-,27+,28+,30+/m1/s1
InChIKeyIUMDTZXDFADRCB-KYCFQYCFSA-N
XLogP3.35
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.20
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 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)-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
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
CID 137379117
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
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
CID 163062299
methyl (2S)-2-[[(3S)-1-[(3E,5S,8R)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]carbamoylamino]-3-methylbutanoate
CID 147486336
N-[1-(2-chlorophenyl)propan-2-yl]-2-(3-fluorophenyl)acetamide
CID 42961637
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide
CID 7362282
methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
(2R,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 71543308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)[C@H](NC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@H]1CCCCNC(=O)/C=C\[C@H](Cc2cccc(F)c2)NC1=O)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is IUMDTZXDFADRCB-KYCFQYCFSA-N. The full InChI is InChI=1S/C34H43ClFN5O6/c1-4-21(2)30(33(45)47-3)41-34(46)40-28(20-23-11-5-6-13-26(23)35)32(44)39-27-14-7-8-17-37-29(42)16-15-25(38-31(27)43)19-22-10-9-12-24(36)18-22/h5-6,9-13,15-16,18,21,25,27-28,30H,4,7-8,14,17,19-20H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46)/b16-15-/t21?,25-,27+,28+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 672.20 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).