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

C33H41ClFN5O6 — CID 122691057

IUPACmethyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C33H41ClFN5O6/c1-20(2)29(32(44)46-3)40-33(45)39-27(19-21-10-12-23(34)13-11-21)31(43)38-26-9-4-5-16-36-28(41)15-14-25(37-30(26)42)18-22-7-6-8-24(35)17-22/h6-8,10-15,17,20,25-27,29H,4-5,9,16,18-19H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t25-,26+,27+,29+/m1/s1
InChIKeyKCGAWRLLLHAOIV-RNIDSSDBSA-N
MW658.17 g/mol
LogP2.96
Rot. Bonds10

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

methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 122691057) has the molecular formula C33H41ClFN5O6 and a molecular weight of 658.17 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID122691057
Molecular FormulaC33H41ClFN5O6
Molecular Weight658.17 g/mol
Exact Mass657.27
IUPAC Namemethyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C33H41ClFN5O6/c1-20(2)29(32(44)46-3)40-33(45)39-27(19-21-10-12-23(34)13-11-21)31(43)38-26-9-4-5-16-36-28(41)15-14-25(37-30(26)42)18-22-7-6-8-24(35)17-22/h6-8,10-15,17,20,25-27,29H,4-5,9,16,18-19H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t25-,26+,27+,29+/m1/s1
InChIKeyKCGAWRLLLHAOIV-RNIDSSDBSA-N
XLogP2.96
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.17
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate (CID 122691057) is methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is KCGAWRLLLHAOIV-RNIDSSDBSA-N. The full InChI is InChI=1S/C33H41ClFN5O6/c1-20(2)29(32(44)46-3)40-33(45)39-27(19-21-10-12-23(34)13-11-21)31(43)38-26-9-4-5-16-36-28(41)15-14-25(37-30(26)42)18-22-7-6-8-24(35)17-22/h6-8,10-15,17,20,25-27,29H,4-5,9,16,18-19H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H2,39,40,45)/b15-14+/t25-,26+,27+,29+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 658.17 g/mol, XLogP of 2.96, 10 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-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 122691057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).