(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide

C31H46N4O4S — CID 23647410

IUPAC(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](NCC1Cc2cccc(c2)CCCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C31H46N4O4S/c1-6-29(31(37)33-20-22(2)3)32-21-27-17-24-14-10-13-23(15-24)11-8-7-9-12-25-16-26(30(36)34-27)19-28(18-25)35(4)40(5,38)39/h10,13-16,18-19,22,27,29,32H,6-9,11-12,17,20-21H2,1-5H3,(H,33,37)(H,34,36)/t27?,29-/m0/s1
InChIKeyZGISDIPGHIYETP-ACEFPKFPSA-N
MW570.80 g/mol
LogP3.83
Rot. Bonds9

About (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide

(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide (PubChem CID 23647410) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
PubChem CID23647410
Molecular FormulaC31H46N4O4S
Molecular Weight570.80 g/mol
Exact Mass570.32
IUPAC Name(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](NCC1Cc2cccc(c2)CCCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C31H46N4O4S/c1-6-29(31(37)33-20-22(2)3)32-21-27-17-24-14-10-13-23(15-24)11-8-7-9-12-25-16-26(30(36)34-27)19-28(18-25)35(4)40(5,38)39/h10,13-16,18-19,22,27,29,32H,6-9,11-12,17,20-21H2,1-5H3,(H,33,37)(H,34,36)/t27?,29-/m0/s1
InChIKeyZGISDIPGHIYETP-ACEFPKFPSA-N
XLogP3.83
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.80
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-methanesulfonyl-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11193493
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]butyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11262463
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-({[(2-methylpropyl)carbamoyl]methyl}amino)-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273691
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273865
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-hydroxy-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342913
1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11399412
1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11479212
N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
CID 11606910
1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11787283
N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CID 23644701
macrocyclic BACE inhibitor, 12
CID 23647411
N-[(2s)-1-({(2s,3r)-3-Hydroxy-1-[(2-Methylpropyl)amino]-1-Oxobutan-2-Yl}amino)-3-Phenylpropan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide
CID 46209414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide (CID 23647410) is (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide is CC[C@H](NCC1Cc2cccc(c2)CCCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The InChIKey is ZGISDIPGHIYETP-ACEFPKFPSA-N. The full InChI is InChI=1S/C31H46N4O4S/c1-6-29(31(37)33-20-22(2)3)32-21-27-17-24-14-10-13-23(15-24)11-8-7-9-12-25-16-26(30(36)34-27)19-28(18-25)35(4)40(5,38)39/h10,13-16,18-19,22,27,29,32H,6-9,11-12,17,20-21H2,1-5H3,(H,33,37)(H,34,36)/t27?,29-/m0/s1.
What are the key properties of (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide has a molecular weight of 570.80 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[18-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 23647410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).