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

C31H44N6O6 — CID 137379117

IUPACmethyl 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
SMILESCOC(=O)C(NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C31H44N6O6/c1-18(2)26(36-31(42)37-27(19(3)4)30(41)43-5)29(40)35-24-12-8-9-15-32-25(38)14-13-21(34-28(24)39)16-20-17-33-23-11-7-6-10-22(20)23/h6-7,10-11,13-14,17-19,21,24,26-27,33H,8-9,12,15-16H2,1-5H3,(H,32,38)(H,34,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,24+,26+,27?/m1/s1
InChIKeyUMKQTKONXFVMIV-JGKRVVPXSA-N
MW596.73 g/mol
LogP2.06
Rot. Bonds9

About 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

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 (PubChem CID 137379117) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID137379117
Molecular FormulaC31H44N6O6
Molecular Weight596.73 g/mol
Exact Mass596.33
IUPAC Namemethyl 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
SMILESCOC(=O)C(NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C
InChIInChI=1S/C31H44N6O6/c1-18(2)26(36-31(42)37-27(19(3)4)30(41)43-5)29(40)35-24-12-8-9-15-32-25(38)14-13-21(34-28(24)39)16-20-17-33-23-11-7-6-10-22(20)23/h6-7,10-11,13-14,17-19,21,24,26-27,33H,8-9,12,15-16H2,1-5H3,(H,32,38)(H,34,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,24+,26+,27?/m1/s1
InChIKeyUMKQTKONXFVMIV-JGKRVVPXSA-N
XLogP2.06
TPSA170.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7031913
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 (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 72704163
(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide
CID 59197747
(2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
CID 177399190
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is UMKQTKONXFVMIV-JGKRVVPXSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-18(2)26(36-31(42)37-27(19(3)4)30(41)43-5)29(40)35-24-12-8-9-15-32-25(38)14-13-21(34-28(24)39)16-20-17-33-23-11-7-6-10-22(20)23/h6-7,10-11,13-14,17-19,21,24,26-27,33H,8-9,12,15-16H2,1-5H3,(H,32,38)(H,34,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,24+,26+,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.73 g/mol, XLogP of 2.06, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137379117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).