(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide

C30H44N4O4S — CID 23647411

IUPAC(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C30H44N4O4S/c1-6-28(30(36)32-19-21(2)3)31-20-26-16-23-13-9-12-22(14-23)10-7-8-11-24-15-25(29(35)33-26)18-27(17-24)34(4)39(5,37)38/h9,12-15,17-18,21,26,28,31H,6-8,10-11,16,19-20H2,1-5H3,(H,32,36)(H,33,35)/t26?,28-/m0/s1
InChIKeyABGNOCQONIAVFH-RXBHZZDJSA-N
MW556.77 g/mol
LogP3.44
Rot. Bonds9

About (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide

(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide (PubChem CID 23647411) has the molecular formula C30H44N4O4S and a molecular weight of 556.77 g/mol. Its IUPAC name is (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
PubChem CID23647411
Molecular FormulaC30H44N4O4S
Molecular Weight556.77 g/mol
Exact Mass556.31
IUPAC Name(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIInChI=1S/C30H44N4O4S/c1-6-28(30(36)32-19-21(2)3)31-20-26-16-23-13-9-12-22(14-23)10-7-8-11-24-15-25(29(35)33-26)18-27(17-24)34(4)39(5,37)38/h9,12-15,17-18,21,26,28,31H,6-8,10-11,16,19-20H2,1-5H3,(H,32,36)(H,33,35)/t26?,28-/m0/s1
InChIKeyABGNOCQONIAVFH-RXBHZZDJSA-N
XLogP3.44
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.77
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide (CID 23647411) is (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide is CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
The InChIKey is ABGNOCQONIAVFH-RXBHZZDJSA-N. The full InChI is InChI=1S/C30H44N4O4S/c1-6-28(30(36)32-19-21(2)3)31-20-26-16-23-13-9-12-22(14-23)10-7-8-11-24-15-25(29(35)33-26)18-27(17-24)34(4)39(5,37)38/h9,12-15,17-18,21,26,28,31H,6-8,10-11,16,19-20H2,1-5H3,(H,32,36)(H,33,35)/t26?,28-/m0/s1.
What are the key properties of (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide has a molecular weight of 556.77 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[17-[methyl(methylsulfonyl)amino]-2-oxo-3-azatricyclo[13.3.1.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 23647411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).